Gaussian 09 GINC-KIMIK2065 CBGUSER 000258828 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.6577999999998 0 1 AuxInfo=1/0/N:16,15,22,13,12,20,23,10,11,9,19,7,6,17,8,21,18,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;;s6s8;s7;s8s10;s6;s7;s2s4s8;s12;s13s15;;s3s5s17;s17;s17;s1s19;s20;s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32049.inp" -scrdir="/scratch/" chk=000258828.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 000258828 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 35 16 16 14 14 12 12 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 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 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 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 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 15 15 16 17 17 17 19 19 20 20 21 22 22 23 21 14 18 5 14 31 18 32 7 9 12 10 13 9 11 14 24 11 25 26 15 27 16 28 16 29 30 18 19 20 21 33 22 34 23 23 35 36 1.7227 1.2144 1.2131 1.4063 1.4309 1.0308 1.4288 1.0312 1.4199 1.4299 1.4318 1.432 1.4316 1.3754 1.4279 1.4923 1.0919 1.3713 1.0902 1.0917 1.3719 1.0897 1.3722 1.0893 1.4265 1.0893 1.0898 1.4967 1.3997 1.4013 1.3971 1.0921 1.3987 1.0924 1.398 1.3983 1.0908 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 5 5 14 4 4 18 7 7 9 6 6 10 9 9 11 6 6 8 7 7 11 8 8 10 6 6 15 7 7 16 2 2 4 12 12 16 13 13 15 18 18 19 3 3 5 17 17 21 17 17 22 1 1 19 20 20 23 21 21 22 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 31 31 18 32 32 9 12 12 10 13 13 11 14 14 8 24 24 11 25 25 10 26 26 15 27 27 16 28 28 4 8 8 16 29 29 15 30 30 19 20 20 5 17 17 21 33 33 22 34 34 19 23 23 23 35 35 22 36 36 118.3658 112.2498 119.5839 118.4274 112.0772 119.3546 119.2563 119.2909 121.4527 119.2808 119.1256 121.5934 121.0237 120.0038 118.9491 119.9681 119.1155 120.9161 120.6316 118.6737 120.6945 119.8338 119.2089 120.9497 120.334 118.7005 120.9654 120.3534 118.6939 120.9526 120.0664 126.1548 113.5258 120.3855 120.9188 118.6957 120.5106 120.855 118.6344 119.2936 119.6855 120.9984 120.7146 125.7441 113.2987 118.0946 120.908 120.9959 119.651 120.3338 120.0103 118.9001 119.0346 122.0653 120.3645 119.8416 119.7939 118.8239 120.4767 120.6991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 14 14 31 31 5 5 31 31 4 4 32 32 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 11 11 14 14 9 9 14 14 9 9 11 11 7 7 25 25 6 6 27 27 7 7 28 28 12 12 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 1 1 19 19 20 20 35 35 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 14 14 14 14 18 18 18 18 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 32 18 32 2 8 2 8 3 17 3 17 10 13 10 13 8 24 8 24 15 27 15 27 11 25 11 25 16 28 16 28 6 24 6 24 10 26 10 26 2 4 2 4 8 26 8 26 16 29 16 29 15 30 15 30 13 30 13 30 3 5 3 5 21 33 21 33 22 34 22 34 1 23 1 23 23 35 23 35 22 36 22 36 21 36 21 36 -82.6725 62.5213 63.1281 -151.6781 -17.5437 167.8845 -160.8019 24.6263 -17.9613 167.3823 -160.5977 24.7459 -0.1575 179.999 179.7336 -0.1098 -0.5096 179.2706 179.6017 -0.6181 0.0905 -179.823 179.9792 0.0657 0.474 -179.3413 -179.6865 0.4981 0.0564 179.9948 -179.7833 0.1551 0.8728 -178.9034 179.0944 -0.6818 -0.5573 178.4508 -178.7973 0.2108 -58.8744 115.306 119.384 -66.4356 -0.1278 -179.1183 179.6838 0.6933 -0.0158 -179.9679 179.8957 -0.0564 0.0186 179.9698 -179.9183 0.0328 -0.0396 -179.9918 179.9136 -0.0386 -63.8 110.5388 114.4901 -71.1711 178.7533 -0.8137 0.4862 -179.0808 -178.4161 0.775 -0.1557 179.0354 179.647 -0.4228 -0.7864 179.1438 -0.257 179.6697 -179.4507 0.4759 179.9546 0.1399 0.0245 -179.7903 0.3207 -179.865 -179.606 0.2083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 14196 NPrTT= 72911 LenC2= 10916 LenP2D= 34497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.71D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00139 0.00626 0.01029 0.01191 0.01662 0.01704 0.01712 0.01727 0.01751 0.01887 0.01934 0.01941 0.01987 0.02018 0.02052 0.02070 0.02091 0.02095 0.02104 0.02109 0.02118 0.02124 0.02142 0.02160 0.02177 0.02198 0.02248 0.02274 0.02706 0.02855 0.04520 0.04846 0.11646 0.15294 0.15720 0.15988 0.15998 0.16000 0.16002 0.16006 0.16011 0.16020 0.16044 0.16259 0.16440 0.19931 0.21185 0.22001 0.22016 0.22365 0.22516 0.22713 0.22970 0.23587 0.23689 0.24382 0.24748 0.24986 0.25032 0.25246 0.26559 0.27718 0.30535 0.33010 0.34280 0.34472 0.34583 0.34605 0.34715 0.34729 0.34801 0.34840 0.34864 0.34891 0.34984 0.35657 0.37550 0.38148 0.38641 0.39014 0.40090 0.40366 0.41120 0.41513 0.41713 0.42141 0.42176 0.42521 0.43461 0.43841 0.45530 0.45842 0.46467 0.47457 0.48134 0.48627 0.49738 0.49955 0.52766 0.74977 0.96886 RFO step: Lambda=-2.26544598D-09. 1 2 0.00062106 0.00000020 0.00000015 0.00000009 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 R34 R35 R36 R37 R38 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 A59 A60 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 D88 3.44380 2.42113 2.41872 2.63563 2.61611 1.93615 2.60719 1.93881 2.73994 2.69975 2.71173 2.71185 2.70735 2.64821 2.71928 2.81987 2.07073 2.63198 2.07144 2.07103 2.63886 2.07158 2.64097 2.07191 2.70657 2.06974 2.07015 2.83025 2.68066 2.68395 2.65182 2.06711 2.66582 2.07012 2.66294 2.67226 2.06863 2.06660 2.04948 1.97413 2.25958 2.06038 1.96098 2.26181 2.07825 2.07765 2.12728 2.07109 2.07870 2.13340 2.08495 2.04247 2.15577 2.11714 2.10297 2.06307 2.11396 2.07504 2.09419 2.10098 2.11400 2.06820 2.10513 2.07518 2.10288 2.10448 2.07758 2.10112 2.06895 2.16365 2.05058 2.09935 2.09795 2.08589 2.10106 2.09659 2.08553 2.02802 2.16575 2.08942 2.08064 2.15507 2.04748 2.07765 2.07127 2.13426 2.09474 2.12191 2.06653 2.07789 2.07307 2.13223 2.10601 2.09420 2.08298 2.06633 2.10474 2.11212 -3.14070 -0.00160 0.00052 3.13963 -0.00014 3.14156 -3.14129 0.00041 0.00094 -3.14105 -3.13766 0.00353 0.00008 -3.14148 -3.14157 0.00006 -0.00012 3.14143 3.14153 -0.00011 -0.00002 3.14159 3.14152 -0.00006 0.00000 -3.14155 3.14156 0.00001 -0.00006 3.14152 3.14157 -0.00004 0.00007 -3.14148 3.14153 -0.00002 0.00001 3.14137 -3.14144 -0.00008 -0.00139 3.14010 3.14007 -0.00163 -0.00005 -3.14141 3.14150 0.00014 -0.00003 3.14157 3.14155 -0.00004 0.00001 -3.14155 -3.14156 0.00007 0.00003 3.14159 -3.14156 0.00000 0.01095 -3.13022 -3.12981 0.01220 3.14155 -0.00032 -0.00084 3.14048 3.14139 0.00151 0.00066 -3.13922 -3.14114 0.00041 0.00074 -3.14089 -0.00004 -3.14125 3.13990 -0.00131 -3.14143 -0.00016 0.00020 3.14147 -0.00039 3.14153 3.14082 -0.00044 0.00001 0.00001 -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 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00008 0.00002 0.00007 0.00026 0.00034 0.00027 0.00034 0.00000 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00104 -0.00106 -0.00116 -0.00119 -0.00003 -0.00002 0.00009 0.00011 0.00005 -0.00009 -0.00008 -0.00022 -0.00005 -0.00004 -0.00007 -0.00006 0.00002 -0.00003 0.00016 0.00011 -0.00001 0.00003 -0.00002 0.00002 0.00003 0.00000 0.00008 0.00004 3.44386 2.42114 2.41868 2.63563 2.61611 1.93614 2.60719 1.93881 2.73994 2.69974 2.71174 2.71184 2.70736 2.64823 2.71928 2.81986 2.07073 2.63198 2.07144 2.07103 2.63885 2.07158 2.64096 2.07191 2.70658 2.06974 2.07015 2.83026 2.68067 2.68395 2.65181 2.06711 2.66582 2.07012 2.66294 2.67226 2.06863 2.06660 2.04947 1.97416 2.25955 2.06037 1.96098 2.26184 2.07825 2.07765 2.12728 2.07110 2.07870 2.13339 2.08495 2.04248 2.15575 2.11714 2.10299 2.06306 2.11395 2.07505 2.09418 2.10098 2.11398 2.06822 2.10513 2.07517 2.10289 2.10448 2.07758 2.10113 2.06894 2.16367 2.05057 2.09935 2.09796 2.08587 2.10107 2.09660 2.08552 2.02800 2.16576 2.08943 2.08066 2.15506 2.04746 2.07763 2.07128 2.13427 2.09475 2.12190 2.06653 2.07788 2.07305 2.13225 2.10600 2.09419 2.08299 2.06632 2.10475 2.11212 -3.14079 -0.00160 0.00049 3.13968 -0.00004 3.14159 -3.14126 0.00036 0.00085 -3.14112 -3.13786 0.00336 0.00009 -3.14149 -3.14155 0.00006 -0.00010 3.14144 3.14154 -0.00010 -0.00001 3.14158 3.14153 -0.00006 -0.00002 -3.14157 3.14156 0.00001 -0.00006 3.14152 3.14155 -0.00006 0.00004 -3.14151 3.14150 -0.00004 0.00004 3.14144 -3.14142 -0.00001 -0.00113 3.14043 3.14033 -0.00129 -0.00004 -3.14146 3.14151 0.00010 -0.00004 3.14156 3.14156 -0.00003 0.00001 -3.14155 -3.14157 0.00006 0.00004 -3.14159 -3.14156 0.00000 0.00991 -3.13128 -3.13097 0.01102 3.14152 -0.00034 -0.00075 3.14058 3.14144 0.00142 0.00058 -3.13945 -3.14120 0.00037 0.00067 -3.14095 -0.00002 -3.14128 3.14006 -0.00120 -3.14143 -0.00013 0.00018 3.14149 -0.00036 3.14152 3.14090 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.003631 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.639660e-09 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 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 15 15 16 17 17 17 19 19 20 20 21 22 22 23 21 14 18 5 14 31 18 32 7 9 12 10 13 9 11 14 24 11 25 26 15 27 16 28 16 29 30 18 19 20 21 33 22 34 23 23 35 36 1.8224 1.2812 1.2799 1.3947 1.3844 1.0246 1.3797 1.026 1.4499 1.4286 1.435 1.435 1.4327 1.4014 1.439 1.4922 1.0958 1.3928 1.0962 1.0959 1.3964 1.0962 1.3975 1.0964 1.4323 1.0953 1.0955 1.4977 1.4185 1.4203 1.4033 1.0939 1.4107 1.0955 1.4092 1.4141 1.0947 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 14 4 4 18 7 7 9 6 6 10 9 9 11 6 6 8 7 7 11 8 8 10 6 6 15 7 7 16 2 2 4 12 12 16 13 13 15 18 18 19 3 3 5 17 17 21 17 17 22 1 1 19 20 20 23 21 21 22 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 31 31 18 32 32 9 12 12 10 13 13 11 14 14 8 24 24 11 25 25 10 26 26 15 27 27 16 28 28 4 8 8 16 29 29 15 30 30 19 20 20 5 17 17 21 33 33 22 34 34 19 23 23 23 35 35 22 36 36 117.4263 113.1091 129.4646 118.0514 112.356 129.5924 119.0748 119.0408 121.8844 118.6647 119.1007 122.2347 119.4586 117.0247 123.5167 121.3035 120.4915 118.205 121.121 118.891 119.988 120.3774 121.1233 118.4993 120.6148 118.8988 120.4863 120.5777 119.0369 120.3854 118.542 123.9683 117.4898 120.2839 120.2035 119.5126 120.3821 120.126 119.4919 116.1968 124.0882 119.715 119.2118 123.4764 117.3117 119.0405 118.6753 122.2843 120.02 121.5766 118.4034 119.0543 118.7781 122.1676 120.6652 119.9887 119.346 118.3917 120.593 121.0153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 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 14 14 31 31 5 5 31 31 4 4 32 32 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 11 11 14 14 9 9 14 14 9 9 11 11 7 7 25 25 6 6 27 27 7 7 28 28 12 12 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 1 1 19 19 20 20 35 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 14 14 14 14 18 18 18 18 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 32 18 32 2 8 2 8 3 17 3 17 10 13 10 13 8 24 8 24 15 27 15 27 11 25 11 25 16 28 16 28 6 24 6 24 10 26 10 26 2 4 2 4 8 26 8 26 16 29 16 29 15 30 15 30 13 30 13 30 3 5 3 5 21 33 21 33 22 34 22 34 1 23 1 23 23 35 23 35 22 36 22 36 21 36 21 -179.9489 -0.0915 0.03 179.8874 -0.0077 179.9981 -179.9826 0.0233 0.054 -179.969 -179.7749 0.2021 0.0046 -179.9935 -179.9986 0.0033 -0.0067 179.9907 179.9966 -0.0061 -0.0009 179.9997 179.9959 -0.0036 0.0001 -179.9976 179.9981 0.0004 -0.0032 179.9956 179.9988 -0.0024 0.0041 -179.9933 179.9964 -0.001 0.0007 179.9872 -179.9911 -0.0047 -0.0794 179.9143 179.9126 -0.0937 -0.0027 -179.9896 179.9949 0.0081 -0.0017 179.9985 179.9977 -0.0021 0.0006 -179.9974 -179.9982 0.0038 0.0019 -180.0 -179.9983 -0.0002 0.6274 -179.3486 -179.3249 0.6992 179.9973 -0.0184 -0.0482 179.936 179.9886 0.0863 0.038 -179.8643 -179.9742 0.0237 0.0422 -179.9599 -0.0023 -179.9804 179.9031 -0.075 -179.9905 -0.009 0.0115 179.9931 -0.0223 179.9962 179.956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 311.6577999999998 AuxInfo=1/0/N:16,15,22,13,12,20,23,10,11,9,19,7,6,17,8,21,18,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;;s6s8;s7;s8s10;s6;s7;s2s4s8;s12;s13s15;;s3s5s17;s17;s17;s1s19;s20;s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.262768 0.000000 5.685919 3.829212 0.000000 7.362795 2.294187 2.747766 0.000000 6.041711 2.736069 2.298616 1.406328 0.000000 12.000411 4.455978 6.700171 4.690498 6.042877 0.000000 12.150262 5.111121 6.617592 5.054149 6.422464 1.419882 0.000000 9.611191 2.416577 4.328466 2.445226 3.738436 2.429242 2.811274 0.000000 10.758095 3.092347 5.658444 3.470657 4.756733 1.429876 2.458669 1.375446 0.000000 11.086351 4.690048 5.461300 4.368483 5.658561 2.460777 1.431960 2.422314 2.819047 0.000000 9.795391 3.483411 4.196349 3.091870 4.328290 2.825731 2.435563 1.427909 2.440338 1.371294 0.000000 13.222572 5.482646 8.059177 5.878944 7.200319 1.431786 2.460753 3.745002 2.496211 3.767646 4.257316 0.000000 13.492397 6.519844 7.923647 6.449625 7.825749 2.458476 1.431557 4.242651 3.763904 2.499548 3.748969 2.817152 0.000000 8.327586 1.214357 3.423807 1.430911 2.436673 3.801069 4.303264 1.492290 2.484267 3.774772 2.515683 4.980394 5.734728 0.000000 14.405023 6.761891 9.105207 7.060301 8.419577 2.432361 2.819863 4.861596 3.744345 4.251639 5.076280 1.371947 2.430135 6.205469 0.000000 14.530385 7.212268 9.043965 7.307401 8.696773 2.816626 2.432610 5.063522 4.246353 3.747650 4.868156 2.428407 1.372192 6.526128 1.426542 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2.148518 1.095784 3.928017 3.438478 2.756304 4.677983 2.622622 4.145855 4.937632 7.295062 6.214842 8.608543 7.296932 9.716590 8.601711 9.743380 0.000000 11.807980 5.878663 6.441626 4.982386 6.362665 3.472461 2.186537 3.452518 3.928712 1.096160 2.160455 4.668364 2.740443 4.738792 4.926090 4.131204 8.466551 6.972016 9.249415 9.272564 10.640221 10.670563 11.309007 5.024148 0.000000 9.422157 4.122716 4.036009 2.638053 3.969826 3.947339 3.444585 2.214055 3.452492 2.144196 1.095941 5.381960 4.653246 2.845910 6.190199 5.884721 6.003333 4.508402 6.809267 6.845235 8.192470 8.233281 8.845667 4.349832 2.463628 0.000000 13.894239 4.988539 9.016571 6.389560 7.390490 2.186629 3.475983 4.127615 2.731156 4.664634 4.922648 1.096234 3.939504 5.059149 2.169098 3.451617 9.814375 8.687256 11.110690 9.814888 12.239627 11.101447 12.264887 2.527567 5.621413 6.005698 0.000000 14.232974 7.304720 8.847327 7.042755 8.433659 3.475864 2.186202 4.934300 4.663554 2.742180 4.129102 3.939681 1.096407 6.416004 3.452830 2.169173 10.707717 9.237717 11.606508 11.356471 12.977461 12.767128 13.536030 5.631271 2.514114 4.811527 5.035910 0.000000 15.969884 7.311742 10.838914 8.344406 9.507639 3.454255 3.945887 5.903911 4.664927 5.380601 6.196643 2.165279 3.440240 7.132675 1.095257 2.190080 11.964753 10.715387 13.184757 12.113883 14.395284 13.443204 14.542823 4.855462 6.003483 7.269483 2.503574 4.348717 0.000000 16.116352 8.224182 10.767563 8.601040 9.929567 3.944868 3.452302 6.203473 5.373328 4.672944 5.899026 3.438404 2.165634 7.656150 2.190034 1.095474 12.339322 10.941004 13.394482 12.766453 14.712437 14.159880 15.093085 6.015650 4.839654 6.810502 4.348280 2.501940 2.511096 0.000000 7.526604 3.268573 2.214104 1.024566 2.028958 5.177585 5.139492 2.775991 4.158532 4.053100 2.705069 6.547978 6.486203 2.183880 7.613054 7.586016 3.951519 2.461085 4.831343 4.814775 6.191080 6.190749 6.793924 4.657404 4.516326 2.055420 6.888906 6.788064 8.631664 8.590172 0.000000 6.877021 2.170067 3.271932 2.021485 1.025972 6.195415 6.786790 3.924937 4.800741 6.158810 4.799199 7.248561 8.219371 2.438735 8.569743 8.999957 2.773831 2.181822 4.170568 2.712814 5.142184 4.080722 5.137582 4.615765 6.927843 4.651778 7.142596 8.812822 9.406667 10.086836 2.891366 0.000000 2.949269 6.644306 2.460131 4.903312 4.005105 9.777050 9.781089 7.318775 8.616685 8.614260 7.326817 11.094655 11.098926 6.227153 12.231224 12.232910 2.167477 2.632777 1.093867 3.437909 2.192144 3.922905 3.461171 8.833850 8.859552 6.486237 11.282300 11.293304 13.222611 13.225705 4.649431 4.667489 0.000000 5.721168 3.999136 4.123595 3.980301 2.650941 8.206416 8.854863 5.992779 6.790494 8.220299 6.849457 9.174666 10.286953 4.502238 10.528482 11.033914 2.201517 2.849922 3.458695 1.095462 3.898861 2.158763 3.433734 6.458946 8.954463 6.606263 8.948753 10.885102 11.309425 12.125114 4.673582 2.073131 4.355759 0.000000 4.960561 6.422572 5.874164 6.384501 5.004589 10.668586 11.333453 8.471276 9.246708 10.671614 9.290856 11.590360 12.765681 6.981099 12.958931 13.503606 3.444355 4.747879 3.923898 2.175333 3.417717 1.094674 2.171465 8.848651 11.365256 8.967434 11.293141 13.353548 13.702916 14.596225 6.960653 4.548396 5.017576 2.478974 0.000000 2.917752 8.270649 6.181668 7.604677 6.239930 12.330192 12.769406 9.959926 10.953781 11.886107 10.497541 13.407688 14.188450 8.530261 14.726736 15.090499 3.936065 5.431164 3.448651 3.449577 2.179522 2.188449 1.093599 10.741839 12.402474 9.939071 13.254355 14.626546 15.563409 16.163146 7.887515 6.159699 4.362819 4.337988 2.514131 0.000000 1.0313633 0.0648025 0.0609719 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 72911 LenC2= 10673 LenP2D= 33683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1411.99451843901 -1411.86348872163 0.131029717380 -1412.25693135646 -0.393442634828 -1412.30810809500 -0.051176738540 -1412.39453260691 -0.086424511911 -1412.39847346568 -0.003940858763 -1412.39905539814 -0.000581932469 -1412.39913771840 -0.000082320251 -1412.39915929772 -0.000021579327 -1412.39928147425 -0.000122176528 -1412.39928754248 -0.000006068230 -1412.39928434760 0.000003194882 -1412.39928863074 -0.000004283143 -1412.39928877677 -0.000000146032 -1412.39928877933 -0.000000002557 -1412.39928877941 -0.000000000078 -1412.39928877949 -0.000000000079 -1412.39928877944 0.000000000043 -1412.39928878 18 1.407568812096e+03 -6.829349489108e+03 2.250767500811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.95006656e-01 3.85817907e-01 6.16492925e-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 34 35 36 17 8 8 7 7 6 6 6 6 6 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 0.035802737 -0.025088664 0.016236229 0.023087395 0.057574795 -0.032798980 -0.022967042 -0.058712246 -0.032184898 -0.006175311 -0.015224872 -0.005478969 0.006017705 0.014311546 -0.006646857 0.003459208 0.016057603 0.006185255 -0.002778286 -0.015832060 -0.006095815 0.013583249 -0.005861877 -0.002859866 -0.014076892 0.007866417 0.001948736 -0.015821398 -0.005729787 -0.001552882 0.014812329 0.000226703 0.002192156 0.015088669 0.005608601 0.001475370 0.012847660 -0.009108630 -0.004373750 -0.011153584 -0.049496285 0.038305042 -0.016552295 -0.002618100 -0.000143520 -0.015450807 0.006666598 0.003588712 -0.009490849 -0.001860906 0.000991259 0.011599344 0.052167079 0.038048458 -0.000231623 -0.005131921 0.000731997 -0.007535772 0.008429237 -0.002448288 -0.019722187 0.012093580 -0.008049923 0.001635268 0.009179909 -0.005014281 0.006404412 0.005048189 -0.002013857 0.001322391 0.002269326 0.000710341 -0.000461509 -0.003608627 -0.001719033 0.002432083 -0.001763650 -0.001072211 0.000531390 0.004120636 0.001617021 -0.001007061 -0.004336028 -0.001703656 -0.002676504 0.003013043 0.001321385 -0.003389135 -0.002131574 -0.000648945 -0.003327916 0.006620073 0.001447684 0.003398527 -0.006778663 0.001311807 -0.000035866 -0.000994542 0.000419342 -0.002363479 0.000623524 -0.000574670 0.000901974 0.002239577 -0.001306848 0.002293176 0.000161997 0.000156455 0.058712246 0.015224962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1412.43270217953 -1412.43271370334 -0.000011523806 -1412.43271373270 -0.000000029368 -1412.43271373035 0.000000002351 -1412.43271374618 -0.000000015824 -1412.43271374662 -0.000000000447 -1412.43271374664 -0.000000000013 -1412.43271374666 -0.000000000023 -1412.43271375 8 1.406495332960e+03 -6.750813227391e+03 2.211943891951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710237 -18.753942 -18.750897 -14.085083 -14.083350 -10.024823 -10.021450 -9.981512 -9.949252 -9.938295 -9.937762 -9.937576 -9.936338 -9.932949 -9.932721 -9.931593 -9.929622 -9.923948 -9.921959 -9.921890 -9.920551 -9.920306 -9.919959 -9.189242 -7.015072 -7.001289 -7.000840 -1.004239 -0.959697 -0.914092 -0.824890 -0.812430 -0.797146 -0.774390 -0.761704 -0.718647 -0.714890 -0.694868 -0.685246 -0.669851 -0.626741 -0.611925 -0.586904 -0.576257 -0.567434 -0.555867 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0.79653 1.31720 -1.63150 -0.01791 0.71559 0.24421 0.70339 2.75783 0.68519 -0.45633 -0.24143 0.94616 -1.90520 -0.31929 -0.27324 -0.00120 -0.05811 -0.00006 0.09710 -0.02978 -0.26361 -0.06765 0.03653 -0.01647 0.11660 0.00769 -0.01148 0.00036 0.00186 -0.11219 -0.00290 0.06838 0.00435 -0.00467 -0.00644 0.00932 0.00703 -0.05936 -0.00156 -0.00994 -0.00340 -0.00076 -0.00276 -0.05407 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22402 0.97467 1.01027 1.08931 0.92863 1.79066 1.79438 1.80242 0.22820 0.22789 0.22786 0.77004 0.81754 0.91346 0.72757 0.79957 0.97835 1.13251 0.85921 0.96887 0.87189 1.28940 1.02996 1.05785 0.47121 0.23782 0.40482 1.13252 0.85920 0.96976 0.87237 1.29421 1.02763 1.05359 0.47229 0.23413 0.40181 1.15913 0.83110 0.82806 0.72947 0.88359 1.01697 1.20077 0.09664 0.14214 0.45893 1.15913 0.83110 0.82848 0.72664 0.88677 1.01860 1.19723 0.09523 0.14285 0.45577 1.17435 0.81380 0.75465 0.45040 0.92741 0.91263 0.76994 -0.08941 -0.29811 0.21290 1.17437 0.81385 0.75781 0.44095 0.92638 0.91322 0.76296 -0.07659 -0.31352 0.20564 1.17432 0.81391 0.75012 0.46780 0.89748 0.91886 0.80010 -0.07418 -0.28498 0.23673 1.17437 0.81386 0.75079 0.62063 0.91860 0.96209 0.73071 0.12892 0.22646 0.22018 1.17437 0.81399 0.75158 0.55977 0.91916 0.93848 0.75643 0.10750 0.16858 0.24397 1.17436 0.81401 0.74767 0.57164 0.93831 0.91208 0.76616 0.14046 0.04281 0.25012 1.17439 0.81400 0.75443 0.55344 0.92057 0.93871 0.75025 0.07417 0.18255 0.24388 1.17438 0.81402 0.75331 0.54947 0.91325 0.94246 0.75709 0.05985 0.19289 0.24868 1.17448 0.81399 0.78751 0.22910 0.90106 0.84643 0.75990 0.06082 0.05956 0.17474 1.17441 0.81414 0.75526 0.53263 0.93594 0.91793 0.75016 0.08088 0.03238 0.24437 1.17442 0.81414 0.75607 0.53431 0.94346 0.91187 0.74525 0.13184 -0.01940 0.24236 1.17436 0.81392 0.75505 0.46073 0.89400 0.92115 0.79111 -0.07305 -0.26249 0.23337 1.17446 0.81405 0.78835 0.21499 0.89750 0.84959 0.76495 0.06014 0.05693 0.17334 1.17436 0.81398 0.75243 0.56678 0.89749 0.97040 0.75087 -0.02531 0.20866 0.20369 1.17437 0.81406 0.75066 0.56029 0.93310 0.91818 0.76497 0.13254 0.05371 0.24286 1.17450 0.81396 0.75025 0.65453 0.84321 0.87105 0.82048 -0.04057 -0.05066 0.25315 1.17441 0.81413 0.75691 0.52162 0.90839 0.94368 0.75305 -0.03937 0.14654 0.23803 1.17440 0.81410 0.75720 0.52114 0.95230 0.89714 0.75942 0.16155 -0.04406 0.22447 0.50853 0.20778 0.51494 0.24329 0.51837 0.27113 0.51498 0.23808 0.51535 0.24202 0.51543 0.25160 0.51551 0.25230 0.47536 0.16720 0.47401 0.16880 0.50353 0.19467 0.51742 0.26431 0.51413 0.24634 0.51064 0.22681 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 34 35 36 Cl O O N N C C C C C 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 -0.048672 -0.323546 -0.317511 -0.346778 -0.341785 0.371447 0.394938 0.299845 -0.546607 -0.433825 -0.357637 -0.406389 -0.405409 0.192418 -0.238102 -0.234332 0.291845 0.205694 -0.313344 -0.344742 -0.089907 -0.217393 -0.217660 0.283698 0.241766 0.210504 0.246937 0.242628 0.232966 0.232190 0.357435 0.357184 0.301803 0.218263 0.239536 0.262543 0.00000 -1.08173316e+00 5.63313957e-01 2.32212170e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7495 1.4318 0.0590 3.1005 -118.3408 -133.6686 -147.0023 21.3237 -0.0113 0.0128 14.6631 -0.6647 -13.9984 21.3237 -0.0113 0.0128 -382.7770 37.0951 -3.4543 -79.2585 119.2821 3.4512 -42.8034 9.7789 -0.3703 -0.7143 -18772.1555 -1338.1709 -159.4528 875.5962 90.5242 302.8108 -8.6147 110.2899 -9.7124 -3258.3223 -3667.2488 -282.5480 -2.0206 32.5813 40.1596 0 -1412.4327137 4.613E-9 5.899E-6 10.901654,-0.4942212,-10.4074328,15.8536308,-0.0084173,0.0095336 C01 [X(C18H13Cl1N2O2)] -1.0817332 0.563314 0.0232212 @ 0.000010505 -0.000012246 0.000001901 0.000004047 0.000009131 -0.000002822 0.000005649 0.000022136 -0.000000804 0.000008144 -0.000003671 -0.000004457 0.000000670 0.000004130 0.000004403 0.000007100 -0.000000132 -0.000001412 0.000005785 0.000000939 -0.000000734 0.000004724 -0.000002139 -0.000002157 -0.000009776 0.000005411 -0.000000457 -0.000007723 0.000001985 0.000001461 0.000002571 0.000001513 0.000000426 -0.000007589 0.000003474 -0.000001763 -0.000007005 0.000004471 0.000000196 -0.000005548 -0.000011601 0.000006305 0.000006161 0.000009769 -0.000000913 0.000002406 -0.000004435 -0.000000683 0.000000985 0.000005756 0.000004241 -0.000010880 -0.000030936 0.000001564 0.000003601 -0.000009076 -0.000000740 0.000000779 -0.000003331 -0.000002413 -0.000017920 0.000010062 0.000001541 0.000000095 -0.000002229 0.000000785 0.000004685 -0.000005182 -0.000000415 0.000002232 0.000001411 -0.000001036 -0.000000812 0.000001310 0.000000864 0.000001650 0.000002373 0.000001540 0.000002399 0.000002222 -0.000001792 -0.000000528 0.000002408 0.000000687 -0.000000273 0.000002358 -0.000001709 -0.000000914 0.000004502 -0.000000597 -0.000006236 0.000001208 0.000000600 -0.000001635 -0.000001225 -0.000003327 -0.000001383 -0.000002029 0.000002618 0.000002810 -0.000001148 -0.000000292 0.000000678 -0.000002913 -0.000000989 0.000000548 -0.000004275 0.000000380 311.6577999999998 AuxInfo=1/0/N:16,15,22,13,12,20,23,10,11,9,19,7,6,17,8,21,18,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;;s6s8;s7;s8s10;s6;s7;s2s4s8;s12;s13s15;;s3s5s17;s17;s17;s1s19;s20;s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000258828 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6577999999998 0 1 AuxInfo=1/0/N:16,15,22,13,12,20,23,10,11,9,19,7,6,17,8,21,18,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;;s6s8;s7;s8s10;s6;s7;s2s4s8;s12;s13s15;;s3s5s17;s17;s17;s1s19;s20;s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-910.inp" -scrdir="/scratch/" chk=000258828-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 000258828 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 35 16 16 14 14 12 12 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 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 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 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| 0.000085 0.000020 0.037941 0.008759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.933764e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1719.9412945756 264 616 264 84 84 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 36 36 36 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 0 0 0 311.6577999999998 AuxInfo=1/0/N:16,15,22,13,12,20,23,10,11,9,19,7,6,17,8,21,18,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;;s6s8;s7;s8s10;s6;s7;s2s4s8;s12;s13s15;;s3s5s17;s17;s17;s1s19;s20;s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.024310 0.000000 5.386373 4.757957 0.000000 7.631736 2.291934 2.662635 0.000000 6.504061 2.641363 2.294630 1.394717 0.000000 12.555569 4.279475 7.384921 4.924456 6.154885 0.000000 12.664714 5.149265 7.326138 5.174976 6.529939 1.449914 0.000000 10.089191 2.450426 4.954005 2.459738 3.733185 2.466842 2.862198 0.000000 11.314717 2.850872 6.303552 3.714087 4.842841 1.428645 2.481228 1.401375 0.000000 11.538854 4.907137 6.156359 4.317766 5.712144 2.481483 1.435049 2.457137 2.832553 0.000000 10.226730 3.759489 4.868606 2.925943 4.320604 2.851523 2.462777 1.438982 2.453157 1.392783 0.000000 13.816210 5.176358 8.739156 6.201172 7.344235 1.434987 2.486247 3.785755 2.503190 3.788852 4.286290 0.000000 14.007500 6.545984 8.638886 6.586543 7.951558 2.485016 1.432668 4.294592 3.784586 2.511004 3.781677 2.843274 0.000000 8.860490 1.281207 4.045711 1.384387 2.374967 3.803171 4.353167 1.492209 2.467967 3.845253 2.582384 4.969430 5.784921 0.000000 15.015063 6.537283 9.825882 7.383595 8.595950 2.459709 2.850730 4.926545 3.774380 4.285359 5.125525 1.396423 2.455437 6.228635 0.000000 15.103841 7.128719 9.780814 7.549476 8.863645 2.849477 2.458196 5.131988 4.277875 3.782160 4.920927 2.453268 1.397539 6.573332 1.432254 0.000000 4.109654 4.914815 2.448693 3.738344 2.458207 8.608119 8.909810 6.169152 7.300394 7.965551 6.582781 9.800640 10.313242 4.832450 11.053072 11.285297 0.000000 5.255224 4.020572 1.279929 2.378762 1.379664 7.303014 7.495370 4.838390 6.065691 6.496868 5.123901 8.564382 8.881671 3.629530 9.761808 9.903303 1.497704 0.000000 2.788214 6.280151 2.837390 4.854799 3.720770 9.778694 9.943505 7.314474 8.527278 8.880766 7.534386 11.029345 11.311954 6.072370 12.237064 12.366073 1.418543 2.476121 0.000000 4.626137 4.827063 3.746076 4.321916 2.927221 8.899792 9.413272 6.570286 7.512290 8.639120 7.247795 9.958733 10.842644 5.112395 11.282467 11.685453 1.420286 2.577742 2.454961 0.000000 1.822382 7.308253 4.240419 6.125843 4.887666 11.027116 11.267768 8.576640 9.730487 10.244129 8.884421 12.231639 12.651778 7.262615 13.477049 13.670785 2.431884 3.772426 1.403281 2.803758 0.000000 4.102206 6.133290 4.900618 5.730969 4.336506 10.276003 10.818987 7.970840 8.876616 10.048630 8.656878 11.297950 12.249294 6.503765 12.637293 13.075898 2.451948 3.854158 2.829228 1.410689 2.424969 0.000000 2.789164 7.276363 5.116107 6.520821 5.164394 11.278986 11.690447 8.892054 9.914218 10.795038 9.407331 12.382292 13.106776 7.476035 13.688597 14.024018 2.842512 4.338061 2.461816 2.454496 1.409167 1.414098 0.000000 11.385986 2.471272 6.661051 3.999240 4.889444 2.197830 3.481743 2.148519 1.095783 3.928017 3.438478 2.756304 4.677982 2.622622 4.145854 4.937632 7.295062 6.214842 8.608543 7.296932 9.716590 8.601711 9.743381 0.000000 11.807980 5.878663 6.441626 4.982386 6.362665 3.472461 2.186537 3.452518 3.928713 1.096159 2.160455 4.668364 2.740443 4.738792 4.926090 4.131204 8.466551 6.972016 9.249415 9.272564 10.640222 10.670563 11.309007 5.024148 0.000000 9.422157 4.122717 4.036009 2.638053 3.969825 3.947340 3.444586 2.214055 3.452493 2.144196 1.095942 5.381961 4.653246 2.845910 6.190199 5.884722 6.003333 4.508402 6.809267 6.845235 8.192470 8.233281 8.845667 4.349832 2.463628 0.000000 13.894240 4.988540 9.016571 6.389560 7.390490 2.186629 3.475983 4.127616 2.731157 4.664634 4.922649 1.096234 3.939503 5.059149 2.169097 3.451617 9.814375 8.687256 11.110690 9.814888 12.239628 11.101447 12.264888 2.527567 5.621412 6.005699 0.000000 14.232974 7.304720 8.847327 7.042755 8.433659 3.475864 2.186202 4.934300 4.663554 2.742179 4.129102 3.939681 1.096407 6.416004 3.452829 2.169173 10.707717 9.237717 11.606508 11.356471 12.977461 12.767128 13.536030 5.631270 2.514114 4.811528 5.035909 0.000000 15.969885 7.311742 10.838914 8.344405 9.507639 3.454255 3.945887 5.903911 4.664928 5.380601 6.196643 2.165278 3.440240 7.132675 1.095257 2.190081 11.964753 10.715387 13.184757 12.113883 14.395285 13.443204 14.542823 4.855462 6.003483 7.269484 2.503574 4.348717 0.000000 16.116352 8.224182 10.767563 8.601039 9.929566 3.944868 3.452302 6.203473 5.373328 4.672944 5.899026 3.438404 2.165634 7.656149 2.190034 1.095473 12.339322 10.941003 13.394482 12.766453 14.712437 14.159880 15.093084 6.015650 4.839654 6.810502 4.348279 2.501939 2.511096 0.000000 7.526604 3.268572 2.214104 1.024566 2.028957 5.177585 5.139492 2.775991 4.158531 4.053100 2.705069 6.547979 6.486203 2.183880 7.613053 7.586016 3.951520 2.461085 4.831343 4.814775 6.191081 6.190749 6.793924 4.657404 4.516326 2.055419 6.888906 6.788064 8.631664 8.590171 0.000000 6.877021 2.170066 3.271933 2.021485 1.025972 6.195414 6.786790 3.924937 4.800740 6.158810 4.799198 7.248561 8.219370 2.438735 8.569742 8.999957 2.773832 2.181822 4.170569 2.712814 5.142185 4.080723 5.137583 4.615765 6.927843 4.651778 7.142596 8.812821 9.406667 10.086835 2.891366 0.000000 2.949270 6.644306 2.460131 4.903312 4.005105 9.777050 9.781089 7.318775 8.616685 8.614261 7.326817 11.094656 11.098926 6.227153 12.231223 12.232910 2.167478 2.632777 1.093867 3.437909 2.192144 3.922906 3.461172 8.833850 8.859552 6.486236 11.282300 11.293304 13.222612 13.225704 4.649431 4.667489 0.000000 5.721168 3.999136 4.123595 3.980301 2.650942 8.206416 8.854864 5.992780 6.790494 8.220300 6.849457 9.174666 10.286953 4.502238 10.528482 11.033914 2.201517 2.849923 3.458695 1.095462 3.898862 2.158763 3.433734 6.458946 8.954463 6.606264 8.948754 10.885102 11.309426 12.125114 4.673582 2.073132 4.355760 0.000000 4.960561 6.422572 5.874164 6.384501 5.004590 10.668586 11.333453 8.471276 9.246707 10.671614 9.290856 11.590361 12.765681 6.981100 12.958931 13.503606 3.444355 4.747880 3.923898 2.175333 3.417717 1.094674 2.171464 8.848651 11.365256 8.967434 11.293141 13.353548 13.702917 14.596225 6.960653 4.548396 5.017576 2.478973 0.000000 2.917751 8.270649 6.181668 7.604677 6.239930 12.330192 12.769406 9.959926 10.953780 11.886106 10.497541 13.407688 14.188449 8.530261 14.726735 15.090499 3.936065 5.431164 3.448651 3.449577 2.179522 2.188448 1.093599 10.741839 12.402474 9.939071 13.254355 14.626546 15.563409 16.163146 7.887514 6.159699 4.362819 4.337987 2.514131 0.000000 C18H13ClN2O2 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 0 0 0 311.6577999999998 AuxInfo=1/0/N:16,15,22,13,12,20,23,10,11,9,19,7,6,17,8,21,18,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;;s6s8;s7;s8s10;s6;s7;s2s4s8;s12;s13s15;;s3s5s17;s17;s17;s1s19;s20;s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0313634 0.0648025 0.0609719 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= 14196 NPrTT= 72911 LenC2= 10673 LenP2D= 33683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1412.01144480377 -1411.71104796092 0.300396842845 -1412.31000524626 -0.598957285338 -1412.38870128819 -0.078696041925 -1412.42653937088 -0.037838082695 -1412.43160753842 -0.005068167534 -1412.43235816888 -0.000750630465 -1412.43240818248 -0.000050013595 -1412.43244012207 -0.000031939595 -1412.43269724681 -0.000257124741 -1412.43270181092 -0.000004564107 -1412.43269783439 0.000003976524 -1412.43270335618 -0.000005521785 -1412.43270365964 -0.000000303461 -1412.43270366324 -0.000000003597 -1412.43270366356 -0.000000000325 -1412.43270366354 0.000000000025 -1412.43270366351 0.000000000023 -1412.43270366 18 1.406495535971e+03 -6.750813776032e+03 2.211944241823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231310 IEndB= 231310 NGot= 402653184 MDV= 402508475 LenX= 402508475 LenY= 402438338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 1.23D+03 2.14D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.49D+02 3.18D+00. 108 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.04D+00 1.46D-01. 108 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 7.85D-04 3.36D-03. 95 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.34D-07 4.38D-05. 22 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.73D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.77D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 551 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.801 14.303 227.582 -0.003 0.096 83.603 794.897 60.281 552.675 0.032 0.622 123.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3341.300S 2018-02-21T19:54:39.000+01:00 -100.71023 -18.75394 -18.75089 -14.08508 -14.08335 -10.02482 -10.02145 -9.98151 -9.94925 -9.93829 -9.93776 -9.93757 -9.93633 -9.93294 -9.93272 -9.93159 -9.92962 -9.92394 -9.92195 -9.92189 -9.92055 -9.92030 -9.91996 -9.18923 -7.01507 -7.00128 -7.00083 -1.00424 -0.95970 -0.91409 -0.82489 -0.81243 -0.79715 -0.77439 -0.76170 -0.71865 -0.71489 -0.69487 -0.68524 -0.66985 -0.62674 -0.61192 -0.58690 -0.57626 -0.56743 -0.55586 -0.54917 -0.50704 -0.49784 -0.48695 -0.47546 -0.45840 -0.45194 -0.43462 -0.42834 -0.42334 -0.41256 -0.41108 -0.40078 -0.38885 -0.38588 -0.38401 -0.38231 -0.37599 -0.36894 -0.36426 -0.35288 -0.34625 -0.34138 -0.33384 -0.31739 -0.31134 -0.30474 -0.29986 -0.28897 -0.27591 -0.26969 -0.25137 -0.23967 -0.23923 -0.23695 -0.22410 -0.21120 -0.20539 -0.10257 -0.08768 -0.07214 -0.06237 -0.02864 -0.02257 -0.01340 -0.00050 0.03087 0.05496 0.05670 0.08834 0.08945 0.09642 0.10241 0.10451 0.11145 0.11799 0.11935 0.12214 0.12727 0.13477 0.14610 0.15352 0.17016 0.17788 0.18063 0.18586 0.19322 0.20171 0.20937 0.21226 0.21649 0.22032 0.23076 0.23897 0.24195 0.24862 0.25067 0.26167 0.26770 0.26792 0.27629 0.27962 0.28416 0.29050 0.29951 0.31315 0.31857 0.31890 0.32832 0.33079 0.33623 0.34180 0.34743 0.35102 0.35277 0.35608 0.35761 0.36364 0.36398 0.36674 0.37167 0.37264 0.37932 0.38669 0.39030 0.39379 0.39483 0.39696 0.40269 0.40403 0.40877 0.42455 0.42729 0.43538 0.44509 0.44731 0.45061 0.45606 0.46408 0.46683 0.49438 0.50612 0.50940 0.51014 0.53155 0.53868 0.56007 0.56059 0.57356 0.58126 0.58860 0.59506 0.59979 0.61226 0.61762 0.62642 0.63547 0.64034 0.66614 0.67746 0.68426 0.69447 0.71474 0.72885 0.74041 0.75118 0.76154 0.76997 0.78910 0.79518 0.79912 0.81154 0.82791 0.86163 0.86810 0.88040 0.88865 0.89921 0.91682 0.92764 0.94650 0.95448 0.97518 0.98401 0.99658 1.00329 1.01435 1.02607 1.03789 1.05394 1.08583 1.11164 1.11806 1.13691 1.14494 1.15922 1.17859 1.20713 1.24516 1.25752 1.28126 1.28881 1.30948 1.33454 1.36923 1.42542 1.43882 1.45518 1.51361 1.68764 1.70516 5.86827 5.90079 5.90303 8.80388 22.24387 22.24798 22.44583 22.47037 22.50157 22.51651 22.55524 22.56469 22.58164 22.61295 22.63628 22.66684 22.67169 22.68067 22.74264 22.75089 22.75394 22.78113 31.41726 31.51202 41.54177 41.55118 217.70602 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 34 35 36 Cl O O N N C C C C C 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 -0.048657 -0.323549 -0.317514 -0.346820 -0.341798 0.371440 0.394965 0.299823 -0.546621 -0.433820 -0.357610 -0.406387 -0.405429 0.192463 -0.238094 -0.234327 0.291829 0.205736 -0.313375 -0.344719 -0.089913 -0.217405 -0.217650 0.283701 0.241764 0.210491 0.246934 0.242626 0.232960 0.232187 0.357442 0.357185 0.301813 0.218253 0.239539 0.262539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N N C C C C C C C C C C C C C C C C C C -0.048657 -0.323549 -0.317514 0.010622 0.015386 0.371440 0.394965 0.299823 -0.262920 -0.192057 -0.147119 -0.159453 -0.162803 0.192463 -0.005134 -0.002140 0.291829 0.205736 -0.011562 -0.126465 -0.089913 0.022135 0.044890 0.00000 1.09498573e+00 5.37481304e-01 -4.95998741e-03 4.87801095e+02 1.43032394e+01 2.27582154e+02 -2.90214670e-03 9.56865915e-02 8.36025537e+01 -5.0862 -3.8339 -0.0022 -0.0021 -0.0019 3.5371 9.2640 17.4650 24.9331 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 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|A|A|A|A|A|A|A|A|A 6.4187 17.2528 24.9016 30.1549 87.7903 108.1106 108.5393 145.1882 148.6438 177.7390 179.5981 186.9950 233.9613 286.7421 308.1815 329.2019 340.2698 371.9262 392.9311 394.0205 430.2027 472.2512 479.9774 495.5540 502.8624 512.7400 523.2919 586.5475 589.0858 621.4236 631.5995 637.0681 646.5493 678.3970 708.9921 712.7027 713.2001 759.9540 768.0013 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