Gaussian 09 GINC-KIMIK2026 CBGUSER 000282191 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.5975999999999 0 1 AuxInfo=1/0/N:17,15,16,5,6,13,14,7,8,12,9,11,10,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:31ClO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s1s7;s2s4s9;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24855.inp" -scrdir="/scratch/" chk=000282191.chk nprocshared=4 mem=7GB #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 000282191 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 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 2 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 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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 9 10 11 8 10 11 6 7 18 19 8 20 21 9 22 23 24 25 10 26 12 13 14 15 27 16 28 17 29 17 30 31 1.7869 1.207 1.2137 1.4978 1.4301 1.443 1.5311 1.5324 1.1102 1.1086 1.534 1.1097 1.1095 1.528 1.1103 1.1122 1.1112 1.1206 1.5336 1.1171 1.4916 1.4016 1.4008 1.3972 1.0888 1.3981 1.0896 1.3994 1.0889 1.3986 1.089 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 4 4 4 6 6 24 1 1 1 7 7 10 2 2 4 3 3 4 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 10 26 10 26 26 4 9 9 4 12 12 13 14 14 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 119.5151 116.2439 123.7634 113.6248 109.0767 109.9534 108.6621 109.9019 105.2729 113.2174 109.1694 110.2852 108.7764 110.1142 104.9306 112.3082 110.6799 108.9427 110.0469 109.7254 104.8642 112.197 108.8887 108.2658 111.5567 109.4216 106.2885 109.0204 106.7234 106.5414 111.3326 111.6279 111.331 121.219 123.0088 115.7718 117.9431 123.7853 118.2135 119.9044 119.2702 120.7489 119.4136 120.3748 120.2114 119.4019 120.3028 120.2948 120.1179 119.8599 120.0212 120.1254 119.804 120.0704 120.1914 119.8851 119.9233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 8 8 11 11 8 8 10 10 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 7 7 26 26 3 3 4 4 11 11 14 14 11 11 13 13 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 24 25 6 24 25 2 9 2 9 3 12 3 12 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 4 24 25 4 24 25 4 24 25 1 10 26 1 10 26 1 10 26 2 4 2 4 2 4 13 14 13 14 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 57.8288 -66.1597 178.6835 -114.541 121.4705 6.3136 -163.0463 17.1719 8.7176 -171.0642 4.7776 -172.5569 -167.2331 15.4325 66.7878 -171.8852 -57.0946 -171.825 -50.4981 64.2926 -56.8594 64.4675 179.2582 -59.6772 63.7524 178.552 178.7045 -57.866 56.9336 63.9981 -172.5724 -57.7728 -87.8747 34.6139 151.9398 150.5773 -86.9341 30.3918 36.1012 158.5898 -84.0843 -159.4175 83.1058 -41.9891 76.7994 -40.6773 -165.7722 -38.094 -155.5707 79.3344 -20.5529 159.2246 98.307 -81.9155 -136.4323 43.3452 -104.36 72.4834 72.8066 -110.35 176.8908 -3.278 0.0949 179.926 -177.1357 3.1238 -0.3196 179.9399 0.1754 179.8153 -179.6561 -0.0161 0.2749 -179.5364 -179.9846 0.2041 -0.2194 179.6027 -179.8588 -0.0367 -0.008 -179.83 179.8028 -0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8214 LenP2D= 26954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00440 0.00540 0.00628 0.00906 0.01302 0.01613 0.02013 0.02087 0.02094 0.02100 0.02106 0.02108 0.02112 0.02129 0.02224 0.02599 0.02830 0.03592 0.03891 0.04421 0.04613 0.04700 0.04759 0.05178 0.05609 0.05777 0.06819 0.07705 0.08243 0.08575 0.08774 0.08823 0.09608 0.10441 0.11203 0.12506 0.13651 0.15292 0.15876 0.15985 0.15996 0.16002 0.16030 0.18156 0.20276 0.21293 0.21997 0.22083 0.23050 0.23480 0.23696 0.25291 0.26461 0.27270 0.27838 0.28354 0.28839 0.29255 0.29939 0.31570 0.31903 0.31956 0.32350 0.32478 0.32538 0.32589 0.32622 0.32694 0.32804 0.33184 0.34864 0.34887 0.34932 0.34944 0.35013 0.37726 0.38620 0.41668 0.41908 0.44300 0.45790 0.45927 0.46697 0.47573 0.85885 0.98714 RFO step: Lambda=-3.22665709D-07. 1 2 3 0.00239408 0.00000386 0.00000000 0.00000166 0.00000047 0.00000047 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 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 3.56597 2.36977 2.38826 2.82974 2.68883 2.73569 2.92281 2.92904 2.09088 2.09746 2.92486 2.09161 2.09155 2.91739 2.08945 2.08717 2.09345 2.08081 2.91806 2.08353 2.82185 2.68152 2.68117 2.66284 2.06924 2.66306 2.06882 2.67419 2.06957 2.67422 2.06971 2.07065 2.10448 2.02572 2.11731 2.01717 1.90616 1.89439 1.88670 1.89563 1.85738 1.99893 1.88771 1.93734 1.87710 1.89832 1.85831 1.96041 1.94299 1.89869 1.90018 1.88761 1.87105 1.99499 1.90712 1.83506 1.93096 1.90489 1.88572 1.91253 1.89162 1.81168 1.95602 1.93800 1.94772 2.14462 2.14439 1.99305 2.08192 2.12331 2.07430 2.13590 2.05521 2.08780 2.09529 2.09818 2.08960 2.09795 2.07271 2.11253 2.09725 2.09036 2.09557 2.09449 2.09265 2.09604 2.09324 2.09414 2.09579 0.92194 -1.25237 3.01050 -1.93956 2.16932 0.14901 -2.69297 0.39887 0.15369 -3.03766 0.33879 -2.71268 -2.52049 0.71124 1.08351 -3.10702 -1.07442 -3.06846 -0.97580 1.05679 -1.05025 1.04240 3.07500 -0.95169 1.18439 -3.04079 -3.09326 -0.95718 1.10083 1.18141 -2.96570 -0.90769 -1.46457 0.69700 2.76968 2.72005 -1.40156 0.67111 0.71409 2.87567 -1.33484 -2.76572 1.41682 -0.77455 1.35733 -0.74331 -2.93468 -0.67018 -2.77082 1.32099 -0.52112 2.67022 1.59163 -1.50021 -2.50552 0.68582 -2.51752 0.52436 0.53172 -2.70959 3.05241 -0.07334 0.01233 -3.11342 -3.07241 0.06850 -0.02768 3.11323 0.00921 -3.13581 3.13503 -0.00999 0.02143 -3.12425 -3.11947 0.01804 -0.01555 3.13051 3.12947 -0.00765 0.00021 3.13733 -3.13728 -0.00016 0.00001 -0.00005 -0.00001 -0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00012 0.00004 -0.00006 0.00006 -0.00004 -0.00002 -0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00007 -0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00006 -0.00013 0.00000 0.00013 0.00009 -0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00015 0.00002 0.00007 0.00003 -0.00014 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00003 0.00000 -0.00022 0.00008 -0.00019 0.00006 -0.00008 0.00000 -0.00004 -0.00002 -0.00003 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 -0.00006 0.00017 -0.00006 0.00006 0.00001 -0.00005 0.00004 -0.00003 -0.00004 0.00012 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0.00036 0.00033 -0.00022 -0.00018 -0.00041 -0.00038 3.56598 2.36986 2.38827 2.82960 2.68849 2.73594 2.92269 2.92903 2.09096 2.09742 2.92492 2.09170 2.09146 2.91741 2.08950 2.08715 2.09347 2.08077 2.91758 2.08369 2.82148 2.68172 2.68104 2.66280 2.06911 2.66307 2.06872 2.67425 2.06951 2.67404 2.06968 2.07063 2.10509 2.02528 2.11722 2.01729 1.90595 1.89448 1.88679 1.89575 1.85714 1.99906 1.88756 1.93747 1.87688 1.89847 1.85824 1.96060 1.94298 1.89852 1.90020 1.88774 1.87087 1.99502 1.90681 1.83549 1.93110 1.90435 1.88600 1.91233 1.89175 1.81165 1.95618 1.93787 1.94776 2.14430 2.14416 1.99359 2.08136 2.12330 2.07489 2.13632 2.05494 2.08773 2.09522 2.09814 2.08972 2.09809 2.07264 2.11246 2.09729 2.09037 2.09551 2.09442 2.09276 2.09600 2.09327 2.09424 2.09566 0.92435 -1.24992 3.01255 -1.93744 2.17147 0.15076 -2.69634 0.39520 0.15059 -3.04105 0.34093 -2.71063 -2.51876 0.71286 1.08248 -3.10835 -1.07584 -3.06945 -0.97710 1.05541 -1.05158 1.04077 3.07328 -0.95244 1.18380 -3.04170 -3.09389 -0.95765 1.10003 1.18095 -2.96599 -0.90831 -1.46352 0.69778 2.77054 2.72137 -1.40051 0.67225 0.71553 2.87683 -1.33359 -2.76486 1.41755 -0.77390 1.35806 -0.74272 -2.93417 -0.66933 -2.77010 1.32162 -0.51887 2.67276 1.59382 -1.49773 -2.50334 0.68830 -2.51978 0.52304 0.52953 -2.71084 3.05270 -0.07351 0.01167 -3.11453 -3.07270 0.06834 -0.02703 3.11401 0.00943 -3.13573 3.13571 -0.00946 0.02122 -3.12427 -3.11981 0.01789 -0.01534 3.13068 3.12983 -0.00732 0.00000 3.13715 -3.13769 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000027 0.009781 0.002395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.111834e-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 R32 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 9 10 11 8 10 11 6 7 18 19 8 20 21 9 22 23 24 25 10 26 12 13 14 15 27 16 28 17 29 17 30 31 1.887 1.254 1.2638 1.4974 1.4229 1.4477 1.5467 1.55 1.1064 1.1099 1.5478 1.1068 1.1068 1.5438 1.1057 1.1045 1.1078 1.1011 1.5442 1.1026 1.4933 1.419 1.4188 1.4091 1.095 1.4092 1.0948 1.4151 1.0952 1.4151 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 10 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 4 4 4 6 6 24 1 1 1 7 7 10 2 2 4 3 3 4 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 10 26 10 26 26 4 9 9 4 12 12 13 14 14 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 120.578 116.0651 121.3131 115.5752 109.2148 108.5405 108.0998 108.6117 106.4202 114.5304 108.1577 111.0013 107.5499 108.7659 106.473 112.3231 111.3249 108.787 108.8722 108.1519 107.203 114.3046 109.2697 105.1411 110.6359 109.1421 108.044 109.58 108.382 103.8016 112.0717 111.0392 111.5959 122.8777 122.8644 114.1931 119.2855 121.6567 118.8489 122.3779 117.755 119.6222 120.0514 120.217 119.7254 120.2035 118.7574 121.0391 120.1636 119.769 120.0671 120.0053 119.9 120.0943 119.9338 119.9856 120.0801 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 11 11 11 8 8 11 11 8 8 10 10 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 7 7 26 26 3 3 4 4 11 11 14 14 11 11 13 13 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 24 25 6 24 25 2 9 2 9 3 12 3 12 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 4 24 25 4 24 25 4 24 25 1 10 26 1 10 26 1 10 26 2 4 2 4 2 4 13 14 13 14 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 52.8232 -71.7554 172.4892 -111.1283 124.2931 8.5377 -154.2957 22.8533 8.806 -174.045 19.411 -155.4249 -144.4132 40.7509 62.0805 -178.019 -61.5597 -175.81 -55.9094 60.5499 -60.1752 59.7254 176.1847 -54.528 67.8604 -174.2244 -177.2307 -54.8422 63.0729 67.6897 -169.9219 -52.0067 -83.9139 39.9353 158.6907 155.8474 -80.3035 38.452 40.9145 164.7636 -76.4809 -158.464 81.178 -44.3782 77.7695 -42.5885 -168.1447 -38.3984 -158.7564 75.6874 -29.8582 152.9923 91.1937 -85.9558 -143.5558 39.2948 -144.2432 30.0438 30.465 -155.248 174.8902 -4.2018 0.7064 -178.3856 -176.0362 3.9249 -1.586 178.3752 0.5275 -179.6686 179.624 -0.5721 1.228 -179.0062 -178.7322 1.0335 -0.8912 179.3647 179.3055 -0.4385 0.0121 179.7559 -179.7532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.5975999999999 AuxInfo=1/0/N:17,15,16,5,6,13,14,7,8,12,9,11,10,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:31ClO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s1s7;s2s4s9;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833340 0.000000 6.214536 4.044483 0.000000 3.979300 2.300300 2.279601 0.000000 4.073759 4.285694 5.033627 3.326651 0.000000 4.808519 4.087442 3.701172 2.516404 1.531087 0.000000 2.703254 3.318507 5.338753 3.243400 1.532444 2.563816 0.000000 4.608246 3.625217 2.689592 1.497762 2.559104 1.533960 3.156020 0.000000 1.786887 2.413582 4.786899 2.510803 2.541848 3.065154 1.528036 2.863975 0.000000 2.668676 1.206994 3.595281 1.430106 3.268112 3.069576 2.528167 2.529620 1.533562 0.000000 5.142518 2.867557 1.213687 1.442987 4.635626 3.548577 4.610276 2.497375 3.875919 2.534008 0.000000 5.279217 2.690702 2.389825 2.518359 5.752426 4.848765 5.385468 3.864261 4.458667 2.964691 1.491592 0.000000 5.262063 3.116329 3.363212 3.229707 6.459399 5.735027 5.960664 4.552855 4.751785 3.440094 2.504733 1.401551 0.000000 6.003074 3.194525 3.146325 3.516092 6.455004 5.523340 6.018654 4.832148 5.307963 3.777870 2.496086 1.400847 2.436053 0.000000 5.971585 3.885984 4.593442 4.532449 7.680130 7.022164 7.021083 5.914534 5.795099 4.510739 3.783240 2.416634 1.397243 2.804003 0.000000 6.627952 3.945863 4.439563 4.739379 7.675116 6.850587 7.067979 6.131125 6.255139 4.770312 3.778217 2.416619 2.803838 1.398096 2.425441 0.000000 6.613672 4.243806 5.029317 5.151713 8.218527 7.503879 7.514998 6.587203 6.467106 5.077806 4.278336 2.787773 2.423403 2.423505 1.399402 1.398561 0.000000 4.831288 5.112219 5.830643 4.294304 1.110248 2.165187 2.160991 3.501432 3.488246 4.208924 5.516997 6.635337 7.441433 7.196906 8.634026 8.423690 9.072246 0.000000 4.282683 4.908093 5.460374 3.773736 1.108572 2.175224 2.175756 2.790655 2.827060 3.791828 5.117876 6.280603 6.820578 7.150317 8.083973 8.361701 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22404 0.97420 1.01101 1.08497 0.92675 1.80320 1.78219 1.80308 0.22715 0.22905 0.22731 0.93080 0.66187 0.92774 0.94580 0.50763 0.95542 1.13246 0.85915 0.97669 0.83933 1.15146 1.24819 1.00736 0.26700 0.33944 0.31083 1.13246 0.85920 0.97425 0.84418 1.32806 1.07906 0.99926 0.42756 0.18906 0.35647 1.15932 0.83088 0.82948 0.72823 0.96113 0.96669 1.12781 0.11416 0.07283 0.42271 1.17428 0.81424 0.72386 0.61827 0.88808 0.85536 0.92153 0.14761 0.05438 0.22388 1.17427 0.81424 0.72506 0.61363 0.88444 0.90246 0.88367 0.09671 0.14935 0.14168 1.17428 0.81422 0.72496 0.61037 0.87765 0.89920 0.88898 0.11235 0.13358 0.13422 1.17430 0.81423 0.72971 0.65010 0.81432 0.91406 0.90679 0.06782 0.19070 0.13437 1.17437 0.81391 0.72053 0.79182 0.90993 0.75175 0.94459 0.12325 0.07744 0.24020 1.17450 0.81400 0.79217 0.21355 0.89427 0.84199 0.76669 0.04269 0.06891 0.12694 1.17451 0.81383 0.79519 0.28237 0.89266 0.88339 0.72683 0.09317 0.07225 0.17852 1.17430 0.81387 0.75873 0.39454 0.86451 0.83589 0.92844 -0.01211 0.05829 -0.18977 1.17435 0.81400 0.75283 0.53402 0.89322 0.81187 0.92504 0.11266 0.17326 0.17620 1.17436 0.81401 0.75449 0.53891 0.88337 0.82333 0.91972 0.10173 0.20563 0.14964 1.17439 0.81412 0.75683 0.50499 0.88185 0.81176 0.92705 0.06209 0.19742 0.09109 1.17439 0.81413 0.75659 0.50896 0.88224 0.80853 0.93030 0.08208 0.15018 0.11717 1.17439 0.81414 0.75680 0.51879 0.89661 0.81435 0.90747 0.17028 0.19647 -0.01809 0.51262 0.26527 0.51338 0.27901 0.51208 0.26837 0.50965 0.26165 0.50935 0.25331 0.50759 0.24290 0.51248 0.27497 0.49877 0.22878 0.50501 0.21502 0.51901 0.24116 0.51796 0.23976 0.51895 0.24926 0.51893 0.24938 0.51875 0.24979 -2.9614 -0.8405 0.4091 3.1054 -88.3886 -122.7321 -98.6662 10.1888 -0.5837 2.2149 14.8737 -19.4698 4.5961 10.1888 -0.5837 2.2149 54.2788 -50.3227 9.6515 14.4730 -3.1553 -8.5218 29.2240 -21.7958 3.7424 8.9812 -3987.5796 -1701.1195 -443.9384 254.8376 11.8188 190.2336 -66.0832 19.0346 -53.5539 -983.8605 -727.5416 -347.3327 -16.4240 23.8754 47.1849 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 0 237.5975999999999 AuxInfo=1/0/N:17,15,16,5,6,13,14,7,8,12,9,11,10,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:31ClO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s1s7;s2s4s9;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.999256 0.000000 6.331297 3.980653 0.000000 4.055124 2.352524 2.341554 0.000000 4.195730 4.289001 5.010405 3.363055 0.000000 4.945051 4.104246 3.647545 2.558466 1.546687 0.000000 2.810130 3.329557 5.321894 3.286251 1.549983 2.620024 0.000000 4.705146 3.664470 2.765285 1.497431 2.603004 1.547770 3.203795 0.000000 1.887032 2.461437 4.804480 2.491961 2.569744 3.088088 1.543814 2.870080 0.000000 2.789831 1.254027 3.569622 1.422869 3.291429 3.093855 2.561136 2.536656 1.544171 0.000000 5.212816 2.867246 1.263811 1.447667 4.648402 3.560811 4.630653 2.498610 3.855422 2.502270 0.000000 5.390774 2.910859 2.409966 2.532121 5.851557 4.946328 5.526200 3.834975 4.489696 3.038733 1.493256 0.000000 4.875411 3.017143 3.631979 3.022675 6.219045 5.581064 5.682566 4.346468 4.369230 3.159665 2.552009 1.418999 0.000000 6.599392 3.870870 2.886571 3.769962 6.981521 5.961874 6.680402 4.989973 5.769590 4.254001 2.493217 1.418815 2.452928 0.000000 5.727325 4.012710 4.796099 4.420147 7.573092 6.977228 6.919794 5.754653 5.565558 4.410152 3.833229 2.449859 1.409116 2.826015 0.000000 7.242650 4.679148 4.264513 4.960029 8.206772 7.283770 7.753345 6.255701 6.715099 5.244143 3.796173 2.451672 2.829387 1.409231 2.450256 0.000000 6.862840 4.740040 5.054268 5.223842 8.467616 7.724297 7.859895 6.578449 6.630404 5.310206 4.320764 2.830801 2.447876 2.446041 1.415121 1.415135 0.000000 4.948737 5.063243 5.739936 4.319099 1.106444 2.177817 2.166162 3.539594 3.506693 4.206886 5.505357 6.745064 7.207551 7.780589 8.551623 9.035105 9.379784 0.000000 4.384903 4.955563 5.526649 3.811720 1.109929 2.171618 2.175433 2.842360 2.865055 3.835062 5.154041 6.336372 6.548564 7.564044 7.901599 8.758931 8.909285 1.774955 0.000000 5.958479 5.183054 4.059770 3.441454 2.164325 1.106831 3.543622 2.157267 4.103231 4.161545 4.258459 5.718390 6.422327 6.663007 7.826103 8.024836 8.536597 2.460560 2.477002 0.000000 5.215637 3.851588 3.381839 2.674009 2.200972 1.106800 2.910566 2.173199 3.462905 3.117798 3.390708 4.745359 5.575861 5.568472 6.921713 6.912836 7.501972 2.534212 3.101260 1.773368 0.000000 3.144500 3.061150 5.329714 3.518616 2.207141 2.964356 1.105692 3.692571 2.170298 2.663970 4.666861 5.492309 5.791139 6.484537 6.965810 7.543550 7.757333 2.488012 3.101584 3.924752 2.828196 0.000000 2.773011 4.144134 6.404262 4.299097 2.173704 3.544698 1.104482 4.156358 2.160013 3.469963 5.676520 6.494516 6.502356 7.679773 7.675270 8.687778 8.687950 2.502665 2.439865 4.330004 3.918605 1.778990 0.000000 4.517086 4.143411 3.648002 2.136453 2.734185 2.198042 3.310697 1.107805 2.798073 2.912711 3.250032 4.387064 4.583602 5.665390 5.956958 6.825758 6.951220 3.761202 2.539829 2.642282 3.087579 4.069747 4.060151 0.000000 5.742813 4.388651 2.227020 2.077524 3.506674 2.173880 4.265751 1.101116 3.942523 3.392128 2.439045 3.843965 4.546930 4.828386 5.914167 6.136913 6.597638 4.311549 3.703427 2.346397 2.607759 4.669826 5.228994 1.787558 0.000000 2.401917 3.288948 4.945487 2.663193 2.719977 3.195841 2.195714 2.696112 1.102558 2.203035 4.056140 4.738888 4.489183 6.112189 5.709330 7.053490 6.884614 3.762519 2.590638 4.044622 3.861778 3.088445 2.615696 2.206573 3.723727 0.000000 4.130292 2.921148 3.946109 2.736528 5.654542 5.200146 5.092480 3.923034 3.661021 2.751181 2.788717 2.185531 1.094994 3.447599 2.171352 3.924311 3.438054 6.699326 5.845135 6.053862 5.386722 5.378255 5.818637 3.927678 4.291009 3.612222 0.000000 7.206144 4.338750 2.607850 4.036977 7.033884 5.875788 6.892650 5.077758 6.191672 4.665923 2.666679 2.169362 3.437383 1.094771 3.920481 2.185280 3.445296 7.728313 7.694441 6.471785 5.346475 6.613713 7.945886 5.899803 4.779053 6.580072 4.342632 0.000000 5.744636 4.569944 5.741472 5.089640 8.063519 7.621251 7.314376 6.370956 5.866692 4.930021 4.719126 3.441170 2.171966 3.921142 1.095170 3.443188 2.180574 9.074986 8.293142 8.489679 7.667061 7.443330 7.952994 6.409277 6.615660 5.921938 2.495837 5.015530 0.000000 8.236409 5.579302 4.941990 5.906304 9.096080 8.113363 8.669808 7.160268 7.709963 6.210461 4.665593 3.443334 3.924629 2.173541 3.443461 1.095245 2.180941 9.869543 9.700929 8.812385 7.651210 8.380157 9.623168 7.797173 6.967286 8.093250 5.019555 2.519771 4.349349 0.000000 7.637517 5.670423 6.123742 6.297872 9.511816 8.807898 8.839149 7.657334 7.579236 6.309953 5.416280 3.926531 3.439561 3.438958 2.180172 2.181201 1.095743 10.425602 9.941715 9.629221 8.580997 8.720477 9.624025 7.992163 7.679293 7.831289 4.340761 4.353501 2.511459 2.513515 0.000000 0.6856034 0.2872961 0.2173442 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8176 LenP2D= 26725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.96D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1167.66662329184 -1167.49924785477 0.167375437068 -1167.92213836698 -0.422890512212 -1167.98731169103 -0.065173324051 -1168.02144977531 -0.034138084282 -1168.03017507568 -0.008725300361 -1168.03091254149 -0.000737465813 -1168.03097366739 -0.000061125903 -1168.03098376600 -0.000010098613 -1168.03109534297 -0.000111576965 -1168.03109508609 0.000000256881 -1168.03109578485 -0.000000698762 -1168.03109606016 -0.000000275307 -1168.03109613397 -0.000000073812 -1168.03109613858 -0.000000004614 -1168.03109613875 -0.000000000168 -1168.03109613876 -0.000000000008 -1168.03109613877 -0.000000000007 -1168.03109614 18 1.164047756087e+03 -5.392685168566e+03 1.736172304756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16511658e+00 -3.30661760e-01 1.60955388e-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 17 8 8 7 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 0.001964558 0.039244597 0.007023277 0.046194506 0.040151646 -0.032957574 0.007192204 -0.070195040 -0.000870282 -0.010643112 -0.002671994 0.006457461 -0.010461910 -0.002400864 -0.007327219 -0.006086827 -0.008920741 -0.003729486 -0.013424877 0.003211629 -0.007824921 0.006974648 -0.009168900 0.006303029 -0.004547518 -0.022273724 0.007735058 -0.028253121 -0.043616136 0.028749469 -0.010931566 0.059048606 -0.000032935 -0.007260728 -0.003075754 -0.000751606 -0.002900417 0.000003997 0.005157627 0.000990104 -0.005024387 -0.004662468 0.003312232 0.004046013 0.007710623 0.002820007 -0.000796276 -0.009071417 0.009415555 0.006027599 -0.000281112 0.001504592 0.001010558 0.000433243 0.001416821 -0.000004879 0.001399221 0.000004806 0.001653441 0.002005663 0.001219041 0.000501253 0.002084540 0.001629799 -0.000806283 0.002488549 0.003851407 -0.002414367 0.003288408 -0.000635263 -0.000613315 -0.002631511 0.001950103 0.013289415 -0.002889729 0.001295458 0.001565088 -0.008696572 -0.002475055 -0.000146713 0.004115677 -0.001727843 -0.001908507 -0.002685247 0.001776899 0.001895257 0.003629617 0.002124495 0.000190848 -0.003844250 0.003711003 0.002197935 -0.000325134 0.070195040 0.014984593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.05066558134 -1168.05070748122 -0.000041899880 -1168.05070130485 0.000006176374 -1168.05070832605 -0.000007021203 -1168.05070848362 -0.000000157566 -1168.05070850950 -0.000000025886 -1168.05070851204 -0.000000002533 -1168.05070851211 -0.000000000076 -1168.05070851217 -0.000000000056 -1168.05070851211 0.000000000065 -1168.05070851 10 1.163253179743e+03 -5.352429811100e+03 1.716498484265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -100.691037 -18.765524 -18.762227 -14.060805 -10.028784 -10.025832 -9.981686 -9.952527 -9.929480 -9.922949 -9.919735 -9.918682 -9.918199 -9.916632 -9.915489 -9.915079 -9.914434 -9.169743 -6.995875 -6.981740 -6.981441 -0.985855 -0.967474 -0.869306 -0.790351 -0.785979 -0.741263 -0.703873 -0.693075 -0.684837 -0.650059 -0.617296 -0.586032 -0.558021 -0.545058 -0.536890 -0.498430 -0.480655 -0.463012 -0.447331 -0.430164 -0.421643 -0.410993 -0.409011 -0.397570 -0.387501 -0.384186 -0.381451 -0.380114 -0.376433 -0.355771 -0.348928 -0.341491 -0.324160 -0.319569 -0.314612 -0.310340 -0.308976 -0.306134 -0.259696 -0.255408 -0.250706 -0.238319 -0.234645 -0.224763 -0.220419 -0.101827 -0.062998 -0.044221 -0.027886 -0.004619 0.063151 0.070107 0.080877 0.089204 0.094877 0.099304 0.105660 0.106185 0.109692 0.126217 0.133904 0.138299 0.138768 0.149589 0.154551 0.156346 0.174251 0.180470 0.180758 0.201041 0.208803 0.209311 0.217873 0.225050 0.235509 0.241490 0.254223 0.254783 0.265236 0.271712 0.276652 0.284043 0.287263 0.303551 0.306953 0.315535 0.323726 0.329527 0.340895 0.350845 0.357592 0.357770 0.364766 0.370747 0.374604 0.384555 0.387943 0.397263 0.398903 0.410184 0.415595 0.428000 0.430997 0.439906 0.450751 0.458076 0.464548 0.483425 0.485592 0.499887 0.515897 0.521855 0.532598 0.559607 0.573597 0.592076 0.605738 0.618982 0.622393 0.645052 0.663995 0.692986 0.706596 0.719167 0.720139 0.735666 0.746796 0.770630 0.797003 0.820266 0.835754 0.868220 0.884581 0.900612 0.908688 0.914782 0.935044 0.952643 0.958182 0.964602 0.979011 1.003692 1.010704 1.021000 1.045129 1.057283 1.085274 1.104213 1.114743 1.125917 1.126645 1.147466 1.156931 1.171153 1.208541 1.256296 1.276496 1.334790 1.388344 1.407866 1.482009 1.521597 1.659806 1.719822 5.906397 5.918977 5.930443 8.740592 22.291885 22.400707 22.479399 22.497096 22.548886 22.556119 22.574976 22.587797 22.646727 22.650761 22.655980 22.677292 22.766887 31.508170 41.526340 41.555455 217.625532 137.017015 29.116908 29.116305 22.044952 15.956819 15.956544 15.957514 15.958012 15.953741 15.957410 15.954336 15.958306 15.956128 15.957712 15.954418 15.955759 15.955802 21.398374 20.479213 20.497516 20.498053 2.397981 2.636881 2.173291 1.810389 1.743440 1.739167 1.662303 1.984156 1.617675 1.728441 1.617805 1.724274 1.489948 1.511099 1.443109 1.218026 1.244834 1.399567 1.326565 1.261966 1.336271 1.276189 1.316444 1.391873 1.405929 1.520367 1.455267 1.825641 1.850290 1.736798 1.437702 1.371809 1.280557 1.506924 1.626552 1.174303 1.389016 1.365344 2.299150 2.293312 1.964036 1.608844 1.558445 2.082470 2.221299 1.970428 2.044053 1.405507 2.396561 1.988535 1.083025 1.457688 1.448749 1.301279 1.602461 1.310710 1.236728 1.292531 1.281361 1.168651 1.264753 1.333402 1.777236 1.335959 1.446205 1.384988 1.467345 1.549352 1.662761 1.334204 1.579165 1.077715 1.421399 1.541664 1.736070 1.576419 1.517740 1.523156 1.270843 1.593584 1.265860 1.369597 1.450187 2.135552 1.386844 1.864876 1.465346 1.686002 1.538077 1.963917 1.887718 1.799992 1.875322 1.938167 2.014012 1.896213 1.616852 1.958635 1.667104 1.939255 2.056578 2.422303 2.403444 2.154289 1.927406 2.182203 2.072350 2.373359 2.409679 2.345237 2.045223 2.273847 2.526234 2.065129 2.361021 2.007445 2.197841 3.311497 1.897771 2.358630 2.122078 2.385599 2.635122 2.653634 2.903287 3.048498 2.596964 2.249483 2.669827 2.682812 2.847515 2.782802 2.743876 2.845149 2.796781 2.855798 2.992099 2.882287 2.972640 2.950504 2.959264 2.945678 3.138080 2.851300 2.969089 3.054113 2.909877 2.909235 2.658970 2.815813 2.653790 2.771708 2.766540 2.751206 2.787266 2.748517 2.864170 2.740490 3.048412 3.205628 2.951496 3.640532 5.158877 5.202797 16.521516 16.517697 16.576999 34.802286 57.408744 57.412207 57.407210 57.409438 57.406143 57.406737 57.399724 57.391751 57.387668 57.387194 57.378443 57.397423 57.381255 80.073355 105.845561 105.842382 561.815000 1.163253179743D+03 PT2740.700S 2018-04-25T04:52:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O N 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 0.033966 -0.131912 -0.189560 -0.213241 -0.421503 -0.385509 -0.369805 -0.396382 -0.547781 0.264287 0.087287 0.373317 -0.367447 -0.365193 -0.221584 -0.224572 -0.231209 0.222110 0.207609 0.219547 0.228705 0.237347 0.249504 0.212550 0.272443 0.279973 0.239833 0.242274 0.231789 0.231693 0.231463 0.00000 -10.02583 -9.98169 -9.95253 -9.92948 -9.92295 -9.91973 -9.91868 -9.91820 -9.91663 -9.91549 -9.91508 -9.91443 -9.16974 -6.99587 -6.98174 -6.98144 -0.98585 -0.96747 -0.86931 -0.79035 -0.78598 -0.74126 -0.70387 -0.69308 -0.68484 -0.65006 -0.61730 -0.58603 -0.55802 -0.54506 -0.53689 -0.49843 -0.48066 -0.46301 -0.44733 -0.43016 -0.42164 -0.41099 -0.40901 -0.39757 -0.38750 -0.38419 -0.38145 -0.38011 -0.37643 -0.35577 -0.34893 -0.34149 -0.32416 -0.31957 -0.31461 -0.31034 -0.30898 -0.30613 -0.25970 -0.25541 -0.25071 -0.23832 -0.23465 -0.22476 -0.22042 -0.10183 -0.06300 -0.04422 -0.02789 -0.00462 0.06315 0.07011 0.08088 0.08920 0.09488 0.09930 0.10566 0.10619 0.10969 0.12622 0.13390 0.13830 0.13877 0.14959 0.15455 0.15635 0.17425 0.18047 0.18076 0.20104 0.20880 0.20931 0.21787 0.22505 0.23551 0.24149 0.25422 0.25478 0.26524 0.27171 0.27665 0.28404 0.28726 0.30355 0.30695 0.31553 0.32373 0.32953 0.34089 0.35085 0.35759 0.35777 0.36477 0.37075 0.37460 0.38456 0.38794 0.39726 0.39890 0.41018 0.41560 0.42800 0.43100 0.43991 0.45075 0.45808 0.46455 0.48342 0.48559 0.49989 0.51590 0.52185 0.53260 0.55961 0.57360 0.59208 0.60574 0.61898 0.62239 0.64505 0.66399 0.69299 0.70660 0.71917 0.72014 0.73567 0.74680 0.77063 0.79700 0.82027 0.83575 0.86822 0.88458 0.90061 0.90869 0.91478 0.93504 0.95264 0.95818 0.96460 0.97901 1.00369 1.01070 1.02100 1.04513 1.05728 1.08527 1.10421 1.11474 1.12592 1.12664 1.14747 1.15693 1.17115 1.20854 1.25630 1.27650 1.33479 1.38834 1.40787 1.48201 1.52160 1.65981 1.71982 5.90640 5.91898 5.93044 8.74059 22.29189 22.40071 22.47940 22.49710 22.54889 22.55612 22.57498 22.58780 22.64673 22.65076 22.65598 22.67729 22.76689 31.50817 41.52634 41.55546 217.62553 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22402 0.97444 1.01128 1.08607 0.92713 1.80289 1.78187 1.80243 0.22754 0.22951 0.22767 0.92261 0.65198 0.91582 0.97010 0.55549 0.96376 1.13255 0.85910 0.97970 0.86006 1.13284 1.22233 1.01442 0.31610 0.34167 0.29964 1.13254 0.85915 0.97532 0.87080 1.32669 1.04704 0.99591 0.43843 0.23140 0.34959 1.15929 0.83089 0.82386 0.74930 0.97106 0.96054 1.12715 0.16227 0.05308 0.38516 1.17430 0.81426 0.72376 0.62675 0.88896 0.84597 0.91944 0.15819 0.06168 0.20303 1.17429 0.81426 0.72494 0.61915 0.86720 0.89901 0.89686 0.07310 0.14404 0.17236 1.17430 0.81422 0.72638 0.61555 0.85930 0.89035 0.91000 0.08814 0.11482 0.17176 1.17432 0.81420 0.73291 0.64361 0.83455 0.88964 0.91020 0.07161 0.17147 0.14765 1.17449 0.81390 0.72211 0.80501 0.89957 0.71208 0.93800 0.11287 0.11840 0.20899 1.17456 0.81402 0.79043 0.25839 0.85612 0.82934 0.78529 0.07385 0.05898 0.11721 1.17459 0.81388 0.79412 0.28344 0.88098 0.85403 0.72978 0.09591 0.06388 0.16813 1.17434 0.81393 0.75635 0.42583 0.87831 0.85602 0.87610 -0.05890 0.02118 -0.08133 1.17440 0.81397 0.75579 0.55046 0.92491 0.81266 0.86752 0.10917 0.14404 0.16211 1.17440 0.81401 0.75591 0.56340 0.89826 0.83890 0.86742 0.04549 0.19009 0.20518 1.17441 0.81414 0.75599 0.52216 0.89915 0.83593 0.87262 -0.00754 0.20780 0.15936 1.17441 0.81415 0.75527 0.52829 0.91553 0.82746 0.86469 0.09799 0.11681 0.12991 1.17445 0.81415 0.75917 0.53254 0.92222 0.82330 0.84763 0.13646 0.14921 0.06486 0.51309 0.26227 0.51301 0.28520 0.51250 0.27224 0.51017 0.25172 0.51060 0.24464 0.50996 0.24489 0.51342 0.27310 0.50768 0.22741 0.51101 0.21823 0.51614 0.24291 0.51203 0.22638 0.51535 0.25283 0.51540 0.25265 0.51540 0.25206 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 Cl O O N 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 -0.018442 -0.158419 -0.226864 -0.222607 -0.416348 -0.385213 -0.364812 -0.390165 -0.505423 0.241798 0.141254 0.338164 -0.315022 -0.353083 -0.234023 -0.224518 -0.223987 0.224638 0.201786 0.215257 0.238105 0.244762 0.245149 0.213480 0.264913 0.270761 0.240948 0.261599 0.231819 0.231950 0.232544 0.00000 -7.71215181e-01 -6.12621041e-01 7.45262374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9602 -1.5571 1.8943 3.1393 -82.7457 -121.4924 -104.4422 9.1274 -0.7911 1.3144 20.1478 -18.5990 -1.5488 9.1274 -0.7911 1.3144 78.4436 -68.1739 29.5411 23.9712 -17.5195 -8.8776 24.1735 -24.9183 21.1845 15.7376 -4050.5644 -1734.6449 -447.4545 254.6476 53.7048 235.7014 -198.3300 94.0283 -162.4963 -1028.3782 -792.4043 -357.7762 -22.4576 53.7696 53.8446 0 -1168.0507085 4.684E-9 4.775E-5 14.979361,-13.8278825,-1.1514785,6.7860055,-0.588187,0.9771883 C01 [X(C13H14Cl1N1O2)] -0.7712152 -0.612621 0.7452624 @ -0.000022181 0.000010088 -0.000016450 -0.000005097 -0.000039372 0.000035905 -0.000046710 0.000007658 0.000029526 -0.000068599 0.000054789 -0.000060065 0.000056169 0.000004555 0.000025082 0.000033673 0.000069628 -0.000027575 0.000037321 0.000001670 0.000078504 0.000089842 -0.000048218 0.000040310 0.000104412 -0.000023799 -0.000182077 -0.000108516 -0.000006576 0.000126539 0.000121612 0.000077853 -0.000052566 -0.000045437 -0.000146543 0.000005178 0.000035202 0.000077694 0.000074346 -0.000059012 0.000015149 0.000022027 -0.000036752 0.000007257 0.000007949 0.000046092 0.000029955 0.000024492 -0.000004950 -0.000019170 -0.000059431 -0.000022338 -0.000037946 -0.000008458 -0.000025567 -0.000009892 -0.000020967 -0.000011894 -0.000034656 0.000021508 -0.000019865 -0.000033508 0.000014942 -0.000012817 0.000003890 -0.000020879 -0.000020937 -0.000014230 -0.000037549 0.000018360 0.000023438 0.000007974 -0.000032665 -0.000017039 -0.000021974 -0.000011674 -0.000003522 0.000036407 0.000013716 0.000014317 -0.000042973 0.000008928 0.000025377 0.000020110 -0.000002707 0.000003569 -0.000023075 -0.000004617 0.000015614 0.000009961 -0.000002995 -0.000008032 -0.000006722 237.5975999999999 AuxInfo=1/0/N:17,15,16,5,6,13,14,7,8,12,9,11,10,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:31ClO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s1s7;s2s4s9;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000282191 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5975999999999 0 1 AuxInfo=1/0/N:17,15,16,5,6,13,14,7,8,12,9,11,10,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:31ClO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s1s7;s2s4s9;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25530.inp" -scrdir="/scratch/" chk=000282191-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282191 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 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 2 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 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| 0.000342 0.000087 0.066953 0.025017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.837319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.6274405284 206 476 206 66 66 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 31 31 31 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 0 237.5975999999999 AuxInfo=1/0/N:17,15,16,5,6,13,14,7,8,12,9,11,10,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:31ClO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s1s7;s2s4s9;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.999256 0.000000 6.331297 3.980653 0.000000 4.055124 2.352524 2.341555 0.000000 4.195730 4.289002 5.010405 3.363056 0.000000 4.945051 4.104246 3.647545 2.558467 1.546687 0.000000 2.810130 3.329557 5.321895 3.286251 1.549984 2.620024 0.000000 4.705146 3.664469 2.765285 1.497431 2.603004 1.547771 3.203795 0.000000 1.887032 2.461437 4.804480 2.491960 2.569744 3.088087 1.543814 2.870079 0.000000 2.789831 1.254027 3.569622 1.422869 3.291429 3.093855 2.561136 2.536656 1.544171 0.000000 5.212816 2.867245 1.263811 1.447667 4.648402 3.560811 4.630653 2.498610 3.855421 2.502269 0.000000 5.390775 2.910859 2.409965 2.532121 5.851557 4.946328 5.526200 3.834974 4.489696 3.038733 1.493255 0.000000 4.875411 3.017143 3.631978 3.022675 6.219045 5.581064 5.682566 4.346467 4.369230 3.159665 2.552008 1.419000 0.000000 6.599392 3.870870 2.886571 3.769963 6.981522 5.961874 6.680402 4.989973 5.769590 4.254001 2.493217 1.418816 2.452928 0.000000 5.727325 4.012710 4.796099 4.420147 7.573093 6.977228 6.919794 5.754653 5.565558 4.410152 3.833229 2.449859 1.409117 2.826015 0.000000 7.242650 4.679148 4.264512 4.960029 8.206772 7.283770 7.753346 6.255701 6.715099 5.244142 3.796173 2.451672 2.829388 1.409231 2.450256 0.000000 6.862841 4.740040 5.054268 5.223842 8.467616 7.724297 7.859895 6.578448 6.630404 5.310206 4.320763 2.830801 2.447876 2.446040 1.415120 1.415135 0.000000 4.948737 5.063243 5.739937 4.319099 1.106444 2.177817 2.166162 3.539595 3.506693 4.206886 5.505357 6.745064 7.207551 7.780590 8.551623 9.035105 9.379784 0.000000 4.384903 4.955563 5.526649 3.811719 1.109928 2.171618 2.175433 2.842360 2.865054 3.835062 5.154041 6.336372 6.548564 7.564044 7.901599 8.758930 8.909284 1.774954 0.000000 5.958479 5.183054 4.059769 3.441454 2.164325 1.106831 3.543622 2.157267 4.103230 4.161545 4.258459 5.718390 6.422326 6.663008 7.826103 8.024836 8.536596 2.460561 2.477002 0.000000 5.215636 3.851588 3.381839 2.674009 2.200972 1.106799 2.910566 2.173199 3.462904 3.117798 3.390708 4.745358 5.575860 5.568472 6.921713 6.912836 7.501972 2.534212 3.101260 1.773368 0.000000 3.144500 3.061150 5.329713 3.518615 2.207141 2.964355 1.105691 3.692570 2.170298 2.663969 4.666860 5.492308 5.791138 6.484537 6.965810 7.543550 7.757332 2.488011 3.101584 3.924752 2.828195 0.000000 2.773011 4.144134 6.404262 4.299096 2.173704 3.544697 1.104482 4.156358 2.160013 3.469963 5.676520 6.494516 6.502355 7.679774 7.675270 8.687778 8.687949 2.502666 2.439864 4.330004 3.918605 1.778990 0.000000 4.517086 4.143411 3.648003 2.136453 2.734186 2.198042 3.310698 1.107805 2.798074 2.912712 3.250032 4.387064 4.583603 5.665391 5.956959 6.825758 6.951220 3.761203 2.539828 2.642281 3.087578 4.069747 4.060152 0.000000 5.742813 4.388650 2.227020 2.077524 3.506675 2.173881 4.265751 1.101116 3.942523 3.392128 2.439045 3.843965 4.546930 4.828386 5.914167 6.136913 6.597637 4.311549 3.703428 2.346397 2.607758 4.669825 5.228995 1.787558 0.000000 2.401916 3.288948 4.945487 2.663192 2.719978 3.195841 2.195714 2.696113 1.102557 2.203035 4.056140 4.738888 4.489183 6.112189 5.709330 7.053490 6.884614 3.762519 2.590638 4.044622 3.861778 3.088444 2.615696 2.206574 3.723727 0.000000 4.130292 2.921148 3.946108 2.736527 5.654542 5.200146 5.092480 3.923033 3.661021 2.751181 2.788716 2.185531 1.094993 3.447598 2.171352 3.924311 3.438054 6.699326 5.845134 6.053861 5.386722 5.378254 5.818637 3.927678 4.291008 3.612222 0.000000 7.206144 4.338750 2.607850 4.036977 7.033884 5.875788 6.892650 5.077757 6.191672 4.665923 2.666679 2.169362 3.437383 1.094771 3.920481 2.185280 3.445296 7.728314 7.694441 6.471785 5.346475 6.613713 7.945886 5.899803 4.779052 6.580072 4.342632 0.000000 5.744636 4.569943 5.741472 5.089640 8.063520 7.621251 7.314376 6.370956 5.866692 4.930021 4.719126 3.441170 2.171967 3.921142 1.095170 3.443188 2.180574 9.074986 8.293142 8.489679 7.667060 7.443330 7.952994 6.409278 6.615660 5.921938 2.495837 5.015530 0.000000 8.236410 5.579302 4.941990 5.906304 9.096081 8.113364 8.669809 7.160268 7.709964 6.210461 4.665593 3.443334 3.924629 2.173541 3.443461 1.095245 2.180941 9.869543 9.700929 8.812385 7.651211 8.380157 9.623168 7.797174 6.967286 8.093250 5.019555 2.519771 4.349349 0.000000 7.637517 5.670422 6.123741 6.297871 9.511817 8.807898 8.839149 7.657333 7.579236 6.309952 5.416279 3.926531 3.439561 3.438958 2.180171 2.181202 1.095743 10.425602 9.941714 9.629220 8.580996 8.720476 9.624025 7.992163 7.679292 7.831289 4.340761 4.353501 2.511458 2.513516 0.000000 C13H14ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:17,15,16,5,6,13,14,7,8,12,9,11,10,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:31ClO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s1s7;s2s4s9;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6856035 0.2872961 0.2173442 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8176 LenP2D= 26725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.96D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1167.69078267661 -1167.41932722933 0.271455447281 -1167.92170402963 -0.502376800299 -1167.98355608708 -0.061852057459 -1168.04240683566 -0.058850748575 -1168.04929668846 -0.006889852798 -1168.05037940377 -0.001082715316 -1168.05050199792 -0.000122594146 -1168.05052274890 -0.000020750978 -1168.05052477217 -0.000002023275 -1168.05067190199 -0.000147129814 -1168.05067239823 -0.000000496242 -1168.05067212646 0.000000271772 -1168.05067250067 -0.000000374209 -1168.05067252549 -0.000000024826 -1168.05067252689 -0.000000001397 -1168.05067252702 -0.000000000132 -1168.05067252699 0.000000000035 -1168.05067252703 -0.000000000049 -1168.05067253 19 1.163253388078e+03 -5.352430140785e+03 1.716498639652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747223. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 3.47D+02 7.14D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 1.65D+02 2.60D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 5.09D-01 9.11D-02. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 3.07D-04 1.61D-03. 63 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 3.15D-08 1.30D-05. 7 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 3.53D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 1.10D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 445 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.576 14.975 170.353 -12.665 8.681 105.043 311.074 30.976 359.570 -42.152 19.940 203.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2066.800S 2018-04-25T05:01:25.000+02:00 -100.69104 -18.76552 -18.76222 -14.06081 -10.02878 -10.02584 -9.98169 -9.95253 -9.92948 -9.92295 -9.91973 -9.91867 -9.91820 -9.91662 -9.91548 -9.91507 -9.91442 -9.16974 -6.99587 -6.98174 -6.98144 -0.98585 -0.96747 -0.86931 -0.79035 -0.78598 -0.74126 -0.70387 -0.69308 -0.68484 -0.65006 -0.61730 -0.58603 -0.55802 -0.54506 -0.53689 -0.49843 -0.48066 -0.46301 -0.44733 -0.43016 -0.42164 -0.41099 -0.40901 -0.39757 -0.38750 -0.38419 -0.38145 -0.38011 -0.37643 -0.35577 -0.34893 -0.34149 -0.32415 -0.31957 -0.31461 -0.31034 -0.30897 -0.30613 -0.25970 -0.25541 -0.25071 -0.23832 -0.23464 -0.22476 -0.22041 -0.10183 -0.06300 -0.04423 -0.02788 -0.00462 0.06315 0.07010 0.08088 0.08921 0.09487 0.09931 0.10567 0.10619 0.10969 0.12623 0.13390 0.13830 0.13878 0.14959 0.15455 0.15634 0.17424 0.18047 0.18076 0.20104 0.20882 0.20935 0.21788 0.22506 0.23551 0.24151 0.25423 0.25475 0.26524 0.27171 0.27669 0.28407 0.28726 0.30356 0.30694 0.31555 0.32377 0.32953 0.34087 0.35084 0.35759 0.35781 0.36478 0.37075 0.37460 0.38459 0.38798 0.39724 0.39891 0.41017 0.41560 0.42800 0.43099 0.43989 0.45077 0.45808 0.46454 0.48344 0.48560 0.49986 0.51586 0.52186 0.53261 0.55962 0.57359 0.59207 0.60573 0.61897 0.62237 0.64506 0.66405 0.69300 0.70659 0.71917 0.72015 0.73567 0.74679 0.77062 0.79701 0.82028 0.83573 0.86824 0.88457 0.90062 0.90869 0.91479 0.93506 0.95264 0.95819 0.96462 0.97906 1.00370 1.01073 1.02099 1.04513 1.05729 1.08528 1.10422 1.11477 1.12593 1.12665 1.14747 1.15693 1.17119 1.20854 1.25632 1.27651 1.33478 1.38835 1.40786 1.48200 1.52160 1.65982 1.71985 5.90641 5.91895 5.93043 8.74059 22.29189 22.40071 22.47940 22.49710 22.54889 22.55612 22.57498 22.58780 22.64673 22.65077 22.65599 22.67730 22.76689 31.50816 41.52634 41.55546 217.62553 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 Cl O O N 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 -0.018384 -0.158506 -0.226768 -0.222559 -0.416119 -0.385322 -0.364860 -0.390194 -0.505431 0.241957 0.141056 0.338232 -0.315050 -0.353202 -0.234148 -0.224528 -0.223956 0.224601 0.201726 0.215254 0.238124 0.244769 0.245150 0.213497 0.264951 0.270732 0.240936 0.261684 0.231872 0.231961 0.232522 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 Cl O O N C C C C C C C C C C C C C -0.018384 -0.158506 -0.226768 -0.222559 0.010208 0.068056 0.125059 0.088254 -0.234699 0.241957 0.141056 0.338232 -0.074114 -0.091518 -0.002276 0.007433 0.008566 0.00000 -7.37338121e-01 -4.99474220e-01 8.55774795e-01 2.00575784e+02 1.49753914e+01 1.70352528e+02 -1.26654550e+01 8.68056261e+00 1.05042757e+02 -8.5196 -0.0021 -0.0017 -0.0004 8.0266 11.4646 30.8014 42.2764 48.2763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6626 42.2606 48.2699 101.4637 116.9970 129.8863 174.2347 180.2576 228.1032 247.1063 260.0178 282.7611 313.6781 334.8702 382.6943 403.2841 413.3271 423.8800 478.6554 524.2187 550.9805 613.6490 626.9248 688.0421 691.1490 702.0437 725.0697 757.1161 770.7721 791.6324 841.3649 853.1849 868.2281 885.5944 934.7401 942.6801 962.0053 982.3460 990.6605 1001.4788 1003.5707 1030.5584 1039.8476 1086.0723 1089.7066 1104.4408 1130.2795 1161.7660 1164.6585 1174.8051 1190.2322 1220.2349 1238.4824 1250.7624 1257.1609 1296.7353 1318.8032 1324.2845 1332.8225 1350.6405 1357.5538 1384.0071 1387.3193 1436.3701 1453.9199 1458.4195 1466.5754 1469.6062 1479.1387 1572.5240 1596.6015 1609.9773 1622.5137 2971.4747 2990.7547 2994.4619 3008.1113 3040.3852 3054.9430 3056.0223 3077.4949 3091.9850 3130.8227 3140.1297 3150.9253 3161.5329 3172.0338 7.1718 5.4534 4.3511 5.1424 5.5657 3.7329 5.4268 5.2713 5.4288 5.4190 3.0127 3.1202 6.9495 5.0549 2.4650 2.8173 4.5083 4.3721 2.0385 5.3066 3.5671 6.4358 6.9225 4.4247 4.4230 1.7144 3.7810 3.4151 2.8198 2.4150 2.2705 1.2488 1.9471 3.2807 1.6592 2.1074 2.4219 1.4098 5.8636 1.4053 3.0961 2.1248 2.0184 1.9819 1.9376 2.3398 1.9821 2.3860 1.6697 1.0555 1.1208 1.3228 1.5403 1.3848 2.3250 1.3434 1.3164 1.3963 1.3343 1.5006 1.3843 1.3483 8.3028 2.2627 1.0891 1.0963 1.0846 1.0878 2.2326 8.0015 7.1549 6.1409 10.9004 1.0641 1.0673 1.0627 1.0621 1.0955 1.1009 1.0882 1.1022 1.0949 1.0851 1.0882 1.0927 1.0966 1.1013 0.0040 0.0057 0.0060 0.0312 0.0449 0.0371 0.0971 0.1009 0.1664 0.1950 0.1200 0.1470 0.4029 0.3340 0.2127 0.2700 0.4538 0.4628 0.2752 0.8592 0.6380 1.4279 1.6030 1.2341 1.2448 0.4978 1.1712 1.1534 0.9870 0.8917 0.9470 0.5356 0.8648 1.5160 0.8541 1.1034 1.3206 0.8016 3.3905 0.8304 1.8372 1.3296 1.2859 1.3774 1.3556 1.6815 1.4919 1.8974 1.3344 0.8583 0.9355 1.1604 1.3919 1.2764 2.1650 1.3309 1.3489 1.4427 1.3965 1.6128 1.5031 1.5216 9.4151 2.7505 1.3564 1.3739 1.3744 1.3842 2.8780 11.6578 10.7459 9.3782 16.9071 5.5358 5.6246 5.6143 5.6627 5.9666 6.0533 5.9878 6.1504 6.1675 6.2664 6.3217 6.3919 6.4580 6.5289 1.6693 4.9741 1.5104 1.2389 1.0471 2.1493 4.8147 1.3288 0.5990 0.9003 0.9428 3.9319 5.1252 1.1409 3.1487 0.2371 8.1385 3.3459 1.5903 4.2774 2.7380 0.0853 36.8455 15.3748 4.5344 57.4974 34.6182 15.8939 3.3410 29.4145 26.6928 2.1925 6.8902 7.5347 3.8500 1.4310 125.1849 0.7633 1.0270 0.2768 12.8344 1.6600 6.5443 44.1205 5.2557 62.0265 80.1735 116.9606 34.3605 0.1668 7.7233 26.1956 43.6777 93.8770 175.4558 22.5777 1.0147 70.7231 1.2143 0.8889 4.4848 36.5249 1.4500 15.0568 32.4935 8.4940 29.4117 10.3568 3.8948 111.1029 50.0965 8.0483 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