Gaussian 09 GINC-KIMIK2031 CBGUSER 000208673 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.5981999999999 0 1 AuxInfo=1/0/N:14,15,8,5,13,12,10,11,4,7,6,9,16,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCC3C3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s1s6;s6;s7s9;s7s10;s8;s4;s4;s2s3s13;s4;s5;s5;s8;s8;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23320.inp" -scrdir="/scratch/" chk=000208673.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 000208673 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 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 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 13 13 13 14 14 14 15 15 15 9 16 16 33 34 6 14 15 17 7 8 18 19 9 10 11 12 13 20 21 11 12 22 23 24 16 25 26 27 28 29 30 31 32 1.7323 1.2183 1.3967 1.002 1.0085 1.5162 1.5337 1.5348 1.1232 1.504 1.5365 1.1091 1.1101 1.403 1.4046 1.4014 1.4036 1.5317 1.1104 1.1077 1.3957 1.3955 1.091 1.0893 1.0893 1.5155 1.1134 1.1073 1.0954 1.0962 1.096 1.0972 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 33 6 6 6 14 14 15 7 7 7 8 8 18 4 4 9 5 5 11 5 5 5 13 13 20 1 1 6 6 6 12 7 7 9 7 7 10 8 8 8 16 16 25 4 4 4 27 27 28 4 4 4 30 30 31 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 33 34 34 14 15 17 15 17 17 8 18 19 18 19 19 9 10 10 11 12 12 13 20 21 20 21 21 6 11 11 12 22 22 9 23 23 10 24 24 16 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 13 13 123.419 119.6935 116.5106 112.7299 109.0872 108.753 110.985 106.7016 108.4549 110.5285 110.5774 110.2643 110.211 110.0576 105.0745 121.1406 121.9477 116.8977 120.312 120.503 119.182 111.2156 109.6269 109.6952 109.8194 110.5362 105.8031 120.0425 117.1353 122.8201 121.3606 119.508 119.1311 119.1834 120.5937 120.2228 120.5422 119.8473 119.6104 111.2756 110.063 111.0422 107.8153 111.0467 105.3815 112.2594 110.7273 111.3692 106.9847 107.8565 107.4087 111.0951 111.2413 111.7056 107.5092 107.4895 107.5954 119.5027 124.1488 116.3352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 14 14 15 15 17 17 6 6 6 15 15 15 17 17 17 6 6 6 14 14 14 17 17 17 8 8 18 18 19 19 7 7 7 18 18 18 19 19 19 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 5 5 5 20 20 20 21 21 21 1 1 6 6 6 6 22 22 8 8 25 25 26 26 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 13 13 13 13 13 13 16 16 16 16 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 16 16 2 13 2 13 9 10 9 10 9 10 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 12 11 12 11 12 13 20 21 13 20 21 13 20 21 1 11 1 11 12 22 12 22 9 23 9 23 10 24 10 24 16 25 26 16 25 26 16 25 26 7 23 7 23 7 24 7 24 2 3 2 3 2 3 175.8694 -5.4014 3.1702 -178.1007 -152.6932 28.7089 83.539 -95.0589 -34.5755 146.8266 -67.9639 172.5398 53.096 54.7477 -64.7485 175.8076 172.7213 53.225 -66.2188 -59.5114 -179.2421 60.5058 175.694 55.9633 -64.2889 58.7902 -60.9405 178.8074 -93.8641 85.5014 28.4543 -152.1802 144.2228 -36.4117 178.6423 -59.7181 56.0512 56.1095 177.749 -66.4817 -59.3231 62.3165 178.0858 -0.5141 -179.9543 178.1519 -1.2883 179.8214 -0.0073 1.167 -178.6617 179.8596 -0.0436 0.4858 -179.4174 -179.9644 -0.1178 -0.5918 179.2548 175.9691 56.5134 -59.7858 54.4418 -65.014 178.6869 -61.9261 178.6181 62.319 -178.9771 0.9264 0.4784 -179.6181 -0.2611 179.8919 179.5682 -0.2788 -105.4738 75.8627 15.3115 -163.352 130.2837 -48.3798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 9316 NPrTT= 46142 LenC2= 8070 LenP2D= 25806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.64D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00079 0.00219 0.00289 0.00307 0.00320 0.00334 0.01411 0.01453 0.01581 0.01790 0.01876 0.02056 0.02078 0.02095 0.02119 0.02146 0.02220 0.03546 0.03754 0.04072 0.04167 0.04510 0.04779 0.04986 0.05161 0.05342 0.05450 0.05483 0.05567 0.05604 0.05780 0.08168 0.08863 0.09250 0.11893 0.12551 0.13121 0.13999 0.15352 0.15536 0.15878 0.15995 0.16009 0.16014 0.16031 0.16071 0.16093 0.16107 0.16445 0.17257 0.17671 0.20003 0.21196 0.22190 0.22538 0.23683 0.24605 0.24776 0.25449 0.26166 0.27338 0.27662 0.28780 0.29075 0.29360 0.29671 0.31115 0.31300 0.31480 0.32393 0.32589 0.32612 0.32766 0.32835 0.32950 0.33460 0.34018 0.34120 0.34195 0.34207 0.34255 0.34585 0.34811 0.34909 0.35108 0.41611 0.42256 0.44562 0.45130 0.45311 0.46132 0.46798 0.47258 0.51960 0.83434 RFO step: Lambda=-2.31658715D-09. 1 2 0.00080848 0.00000027 0.00000015 0.00000000 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 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 3.47995 2.39278 2.62198 1.92397 1.92793 2.89283 2.92260 2.94031 2.09289 2.87566 2.93339 2.09320 2.09565 2.67499 2.68693 2.67607 2.67956 2.91993 2.08839 2.09192 2.66003 2.66345 2.06905 2.06914 2.07242 2.90163 2.09678 2.09307 2.09041 2.08850 2.08819 2.08623 2.08981 2.09003 2.13283 2.06834 2.08201 1.98235 1.91979 1.87240 1.93121 1.88193 1.87152 1.96412 1.91649 1.91694 1.90915 1.89183 1.86238 2.13898 2.13112 2.01255 2.11034 2.11515 2.05744 1.95642 1.92453 1.91263 1.89086 1.91823 1.85853 2.09139 2.03364 2.15816 2.13423 2.06935 2.07958 2.09271 2.09972 2.09076 2.11128 2.08555 2.08634 1.95266 1.90122 1.93343 1.86836 1.93943 1.86504 1.95240 1.91505 1.94841 1.86930 1.88865 1.88717 1.94177 1.92614 1.92991 1.88778 1.88824 1.88844 2.12306 2.14164 2.01831 3.12304 -0.03791 -0.01553 3.10671 -2.64255 0.53601 1.46539 -1.63923 -0.56470 2.61387 -1.19335 3.01781 0.92599 0.97573 -1.09629 3.09507 3.01745 0.94542 -1.14640 -0.99579 -3.09143 1.10295 3.08299 0.98734 -1.10146 1.03486 -1.06079 3.13360 -1.80472 1.31180 0.32636 -2.84030 2.36920 -0.79747 3.13418 -1.04084 0.99950 0.99895 3.10712 -1.13573 -1.02540 1.08276 3.12310 0.03424 -3.11166 3.14119 -0.00470 3.10773 -0.04182 0.00060 3.13424 3.11463 -0.03020 -0.00270 3.13566 -3.11845 0.02874 -0.00119 -3.13719 2.95706 0.89498 -1.15164 0.82953 -1.23255 3.00401 -1.19464 3.02647 0.97985 -3.13987 0.00494 0.00589 -3.13248 0.00227 3.13826 -3.13133 0.00467 -0.71107 2.45011 1.37050 -1.75151 -2.88221 0.27897 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00014 -0.00016 -0.00015 -0.00017 -0.00015 -0.00017 3.47995 2.39277 2.62198 1.92397 1.92793 2.89284 2.92262 2.94030 2.09288 2.87566 2.93341 2.09319 2.09565 2.67496 2.68695 2.67607 2.67958 2.91993 2.08839 2.09192 2.66005 2.66343 2.06905 2.06914 2.07242 2.90165 2.09678 2.09307 2.09041 2.08850 2.08819 2.08623 2.08981 2.09003 2.13283 2.06835 2.08200 1.98237 1.91982 1.87236 1.93122 1.88192 1.87151 1.96410 1.91650 1.91696 1.90918 1.89180 1.86238 2.13897 2.13113 2.01255 2.11038 2.11510 2.05745 1.95643 1.92453 1.91262 1.89084 1.91824 1.85854 2.09137 2.03365 2.15816 2.13423 2.06934 2.07959 2.09270 2.09971 2.09077 2.11128 2.08554 2.08635 1.95266 1.90120 1.93345 1.86838 1.93941 1.86505 1.95241 1.91504 1.94841 1.86930 1.88865 1.88717 1.94178 1.92614 1.92990 1.88777 1.88823 1.88844 2.12306 2.14166 2.01829 3.12309 -0.03784 -0.01555 3.10670 -2.64234 0.53626 1.46556 -1.63902 -0.56452 2.61409 -1.19353 3.01764 0.92581 0.97560 -1.09642 3.09494 3.01732 0.94530 -1.14653 -0.99578 -3.09143 1.10295 3.08295 0.98729 -1.10151 1.03482 -1.06083 3.13356 -1.80600 1.31053 0.32510 -2.84155 2.36795 -0.79870 3.13438 -1.04065 0.99968 0.99914 3.10730 -1.13555 -1.02521 1.08294 3.12328 0.03416 -3.11165 3.14107 -0.00474 3.10772 -0.04182 0.00064 3.13428 3.11465 -0.03016 -0.00269 3.13569 -3.11847 0.02872 -0.00120 -3.13720 2.95703 0.89494 -1.15168 0.82950 -1.23259 3.00398 -1.19466 3.02644 0.97981 -3.13977 0.00502 0.00591 -3.13249 0.00225 3.13824 -3.13135 0.00464 -0.71121 2.44995 1.37035 -1.75168 -2.88236 0.27880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002859 0.000808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.017824e-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 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 13 13 13 14 14 14 15 15 15 9 16 16 33 34 6 14 15 17 7 8 18 19 9 10 11 12 13 20 21 11 12 22 23 24 16 25 26 27 28 29 30 31 32 1.8415 1.2662 1.3875 1.0181 1.0202 1.5308 1.5466 1.5559 1.1075 1.5217 1.5523 1.1077 1.109 1.4155 1.4219 1.4161 1.418 1.5452 1.1051 1.107 1.4076 1.4094 1.0949 1.0949 1.0967 1.5355 1.1096 1.1076 1.1062 1.1052 1.105 1.104 1.1059 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 33 6 6 6 14 14 15 7 7 7 8 8 18 4 4 9 5 5 11 5 5 5 13 13 20 1 1 6 6 6 12 7 7 9 7 7 10 8 8 8 16 16 25 4 4 4 27 27 28 4 4 4 30 30 31 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 33 34 34 14 15 17 15 17 17 8 18 19 18 19 19 9 10 10 11 12 12 13 20 21 20 21 21 6 11 11 12 22 22 9 23 23 10 24 24 16 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 13 13 122.2022 118.5072 119.2904 113.58 109.996 107.2805 110.6504 107.8268 107.2299 112.5357 109.807 109.8325 109.3865 108.3937 106.7065 122.5543 122.1044 115.3104 120.9133 121.1891 117.8826 112.0945 110.2674 109.5856 108.3385 109.9065 106.4862 119.8277 116.5187 123.6532 122.2824 118.5648 119.1513 119.9033 120.3049 119.7916 120.9674 119.4932 119.5387 111.8791 108.932 110.7774 107.0491 111.1212 106.8591 111.8643 109.7241 111.6355 107.1031 108.2118 108.1269 111.2552 110.3595 110.5755 108.1615 108.188 108.1999 121.6425 122.707 115.6406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 34 34 14 14 15 15 17 17 6 6 6 15 15 15 17 17 17 6 6 6 14 14 14 17 17 17 8 8 18 18 19 19 7 7 7 18 18 18 19 19 19 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 5 5 5 20 20 20 21 21 21 1 1 6 6 6 6 22 22 8 8 25 25 26 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 13 13 13 13 13 16 16 16 16 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 16 2 13 2 13 9 10 9 10 9 10 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 12 11 12 11 12 13 20 21 13 20 21 13 20 21 1 11 1 11 12 22 12 22 9 23 9 23 10 24 10 24 16 25 26 16 25 26 16 25 26 7 23 7 23 7 24 7 24 2 3 2 3 2 178.9371 -2.172 -0.8896 178.0014 -151.4069 30.7113 83.9607 -93.921 -32.3547 149.7635 -68.3738 172.9079 53.0551 55.9053 -62.813 177.3342 172.8871 54.1687 -65.684 -57.0543 -177.1259 63.1946 176.6421 56.5705 -63.109 59.2929 -60.7787 179.5418 -103.4027 75.1607 18.6991 -162.7375 135.7451 -45.6915 179.5752 -59.6357 57.2669 57.2359 178.025 -65.0724 -58.7513 62.0378 178.9404 1.9618 -178.2847 179.9771 -0.2695 178.0596 -2.3961 0.0346 179.5789 178.4551 -1.7302 -0.1545 179.6602 -178.6741 1.6466 -0.0684 -179.7478 169.4269 51.2784 -65.9843 47.5285 -70.62 172.1173 -68.4477 173.4039 56.1412 -179.9014 0.2829 0.3377 -179.478 0.1299 179.8091 -179.4118 0.2674 -40.7411 140.381 78.524 -100.354 -165.1384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.5981999999999 AuxInfo=1/0/N:14,15,8,5,13,12,10,11,4,7,6,9,16,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCC3C3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s1s6;s6;s7s9;s7s10;s8;s4;s4;s2s3s13;s4;s5;s5;s8;s8;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.130252 0.000000 8.075083 2.260731 0.000000 3.061024 9.640475 9.196397 0.000000 5.189477 4.693056 4.563754 5.859891 0.000000 2.720775 8.246134 7.845438 1.516213 4.343770 0.000000 3.984551 5.802884 5.535374 4.355900 1.503991 2.839788 0.000000 5.873677 3.378211 3.157846 6.558380 1.536512 5.091062 2.498720 0.000000 1.732259 7.871890 7.164602 2.543127 3.795521 1.403002 2.412292 4.568832 0.000000 4.001909 7.474575 7.443152 2.554497 3.809335 1.404564 2.430699 4.526469 2.392533 0.000000 2.674688 6.730188 6.020766 3.842972 2.520593 2.457421 1.401385 3.366278 1.395667 2.796150 0.000000 4.497774 6.247456 6.345264 3.839903 2.524865 2.441423 1.403564 3.294133 2.766307 1.395547 2.419084 0.000000 7.206194 2.419427 2.474948 8.062693 2.531858 6.578120 3.859909 1.531697 5.990979 5.973090 4.698350 4.665450 0.000000 4.498977 10.356041 10.200351 1.533663 6.617455 2.539293 5.157679 7.400127 3.807256 2.932254 4.955157 4.302548 8.872566 0.000000 3.494487 9.756900 9.178020 1.534791 6.520002 2.485241 5.064971 6.899532 3.268230 3.384354 4.512931 4.589074 8.428944 2.528566 0.000000 8.140175 1.218284 1.396696 8.939030 3.877954 7.520332 5.013669 2.515406 6.987942 6.903773 5.791333 5.679745 1.515464 9.779105 9.081990 0.000000 2.627225 10.331131 9.732356 1.123203 6.305421 2.157659 4.829882 7.120160 2.691630 3.397172 4.059903 4.554872 8.587435 2.145653 2.169927 9.541476 0.000000 5.167030 5.137998 4.716491 6.334985 1.109090 4.847894 2.159775 2.183673 4.036364 4.558581 2.664322 3.399130 2.754136 7.189096 7.059217 4.188145 6.604951 0.000000 6.014941 4.759290 5.106510 6.331098 1.110083 4.839088 2.156566 2.182456 4.518082 4.061169 3.366049 2.698995 2.777645 6.862680 7.117588 4.160997 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22405 0.97440 1.00959 1.08577 0.92520 1.80053 1.79009 1.79850 0.22718 0.22792 0.22772 0.89856 0.76713 0.86870 0.89071 0.68094 0.88103 1.13243 0.85928 0.97130 0.82713 1.08760 1.06413 1.26380 0.34132 0.23699 0.43321 1.15914 0.83130 0.82865 0.71010 1.10384 1.02978 1.01400 0.41814 0.25706 0.26201 1.17428 0.81412 0.72099 0.58809 0.85863 0.91089 0.86406 0.07382 0.14984 0.03442 1.17424 0.81414 0.72124 0.69138 0.87025 0.92592 0.89105 0.07522 0.24085 0.16085 1.17436 0.81385 0.75462 0.36629 0.90354 0.89161 0.80437 -0.11876 -0.31120 0.11780 1.17437 0.81392 0.75682 0.38354 0.89756 0.90786 0.79150 -0.12753 -0.25529 0.10626 1.17431 0.81422 0.72783 0.60793 0.84534 0.92494 0.88691 0.04541 0.22652 0.14750 1.17436 0.81375 0.74222 0.71753 0.92814 0.83433 0.83632 0.15353 -0.00403 0.21411 1.17434 0.81395 0.75018 0.55390 0.91819 0.92132 0.79320 0.07140 0.16904 0.21222 1.17432 0.81393 0.74760 0.53387 0.89721 0.92912 0.81492 0.11119 0.20879 0.21139 1.17434 0.81398 0.74853 0.55173 0.91217 0.91750 0.80693 0.12661 0.15561 0.24939 1.17423 0.81419 0.72603 0.63960 0.87090 0.92552 0.89648 0.07431 0.20223 0.16561 1.17422 0.81429 0.72594 0.69646 0.90832 0.89886 0.91398 0.21449 0.17314 0.21139 1.17424 0.81430 0.72748 0.67686 0.92952 0.92566 0.86268 0.22762 0.23298 0.12530 1.17456 0.81401 0.79371 0.23933 0.80737 0.83634 0.84106 0.13616 0.06355 0.10621 0.50734 0.26972 0.51327 0.27787 0.51174 0.27094 0.51138 0.24652 0.51455 0.26876 0.51843 0.24445 0.51604 0.22347 0.51914 0.23885 0.50586 0.25949 0.51059 0.26924 0.51636 0.27950 0.51449 0.26053 0.51420 0.25585 0.51355 0.25044 0.51531 0.26641 0.51411 0.26695 0.50322 0.19262 0.49473 0.17409 1.2605 1.8978 0.6527 2.3699 -114.0871 -108.9456 -99.6487 -23.3059 -6.4848 1.2367 -6.5266 -1.3851 7.9118 -23.3059 -6.4848 1.2367 96.1437 -12.7153 31.2774 13.6971 86.4693 59.4710 -48.1547 -8.8561 4.3819 -1.1175 -7747.2361 -1074.9150 -682.8987 -870.9285 -460.6683 -418.4556 -87.0485 -223.5494 -85.0446 -1589.7945 -1157.5040 -286.9974 -40.4071 -69.8798 -98.1680 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 0 221.5981999999999 AuxInfo=1/0/N:14,15,8,5,13,12,10,11,4,7,6,9,16,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCC3C3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s1s6;s6;s7s9;s7s10;s8;s4;s4;s2s3s13;s4;s5;s5;s8;s8;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.855994 0.000000 9.433534 2.317704 0.000000 3.170536 8.973254 10.255294 0.000000 5.318750 4.393634 4.993482 5.950132 0.000000 2.826316 7.633240 8.833519 1.530820 4.420004 0.000000 4.109346 5.333382 6.240005 4.428921 1.521731 2.898488 0.000000 6.151987 2.948013 3.706345 6.672172 1.552285 5.199618 2.556539 0.000000 1.841508 7.405573 8.256248 2.584422 3.845312 1.415544 2.444247 4.716554 0.000000 4.117179 6.754816 8.186919 2.584314 3.859149 1.421860 2.460451 4.549637 2.397165 0.000000 2.772602 6.370949 7.023494 3.895712 2.556409 2.488694 1.416117 3.525426 1.407629 2.805786 0.000000 4.621476 5.579740 6.931487 3.888347 2.561473 2.479689 1.417964 3.280893 2.781200 1.409436 2.427786 0.000000 7.476231 2.462126 2.475202 8.191109 2.569328 6.699719 3.928120 1.545158 6.140493 6.020770 4.851724 4.686140 0.000000 4.602329 9.641990 11.125027 1.546575 6.737227 2.574775 5.254794 7.502879 3.857158 2.994029 5.023082 4.381196 8.994952 0.000000 3.646274 9.044513 10.375978 1.555946 6.610882 2.528510 5.149067 7.023837 3.342551 3.431268 4.588763 4.647214 8.564900 2.551501 0.000000 8.553724 1.266204 1.387490 9.084471 3.927438 7.662943 5.102266 2.552149 7.217700 6.914773 6.032990 5.651687 1.535476 9.868235 9.255144 0.000000 2.667970 9.714941 10.819903 1.107510 6.379680 2.139446 4.881990 7.234970 2.698607 3.407427 4.086135 4.585820 8.716772 2.160374 2.160650 9.709476 0.000000 5.229476 4.980949 5.087351 6.417467 1.107675 4.911626 2.164472 2.185869 4.053385 4.614381 2.655558 3.449063 2.788929 7.325644 7.108864 4.262600 6.679060 0.000000 6.097342 4.551790 5.248779 6.427083 1.108970 4.917045 2.165770 2.173887 4.538090 4.142760 3.357549 2.778625 2.785910 6.998415 7.233328 4.143607 6.886476 1.778482 0.000000 6.544716 2.573078 4.017878 6.544292 2.195309 5.140180 2.814085 1.105128 4.954262 4.264694 3.968329 3.034776 2.164104 7.219866 6.829084 2.681173 7.250538 3.103947 2.525952 0.000000 5.716134 3.268176 3.823059 6.495224 2.187941 5.096925 2.785844 1.106999 4.481274 4.686242 3.368043 3.625378 2.185808 7.499547 6.651206 2.871483 7.018242 2.551431 3.091542 1.772316 0.000000 4.993448 7.192444 8.834509 2.779632 4.725853 2.170080 3.443748 5.301691 3.395385 1.094896 3.900549 2.165347 6.733777 2.639229 3.543921 7.509971 3.742511 5.570339 4.858109 4.829055 5.506717 0.000000 2.860226 6.576733 6.862020 4.754998 2.774095 3.466523 2.183831 3.698582 2.170683 3.900430 1.094941 3.429319 4.810046 5.974205 5.365256 6.046559 4.769482 2.429735 3.664602 4.391946 3.412791 4.995250 0.000000 5.718145 5.116655 6.677286 4.754756 2.767981 3.462758 2.178182 3.255802 3.877769 2.171012 3.425316 1.096676 4.490269 5.001225 5.464699 5.331075 5.532920 3.805211 2.642590 2.738608 3.843901 2.483456 4.343785 0.000000 7.980121 2.878830 3.037172 8.513754 2.734393 7.003335 4.171670 2.175123 6.541672 6.190541 5.252539 4.791972 1.109570 9.170233 9.040169 2.141931 9.048371 3.014674 2.489708 2.558643 3.092437 6.826954 5.290109 4.421612 0.000000 7.434977 3.344942 2.563884 8.566734 2.879044 7.070100 4.275946 2.197390 6.306756 6.575227 4.946489 5.278790 1.107606 9.485986 8.959685 2.193205 8.972516 2.652134 3.226503 3.090259 2.512742 7.395517 4.657253 5.254514 1.780670 0.000000 5.331287 9.217158 10.875611 2.211292 6.749972 2.927498 5.330875 7.349681 4.328896 2.891448 5.346981 4.245591 8.833184 1.106197 2.790051 9.576610 3.097200 7.475879 6.959579 6.911186 7.390401 2.191624 6.374984 4.674533 8.990035 9.436576 0.000000 5.099199 10.675401 12.159011 2.183355 7.798596 3.515437 6.300799 8.554514 4.688227 4.080917 5.950982 5.475236 10.059018 1.105185 2.812563 10.915600 2.451750 8.345708 8.086088 8.278970 8.494238 3.703741 6.840061 6.100442 10.260604 10.527680 1.778818 0.000000 4.821734 9.777023 11.206943 2.207528 6.587534 2.806668 5.166419 7.528363 3.984242 3.054247 5.017369 4.301793 8.954719 1.105021 3.525110 9.938364 2.555955 7.141229 6.707614 7.290285 7.658447 2.731543 5.956468 4.864281 9.011417 9.428232 1.791312 1.789532 0.000000 3.082864 8.838738 9.983028 2.210245 6.432432 2.768882 5.044143 6.770154 3.108383 3.824600 4.285830 4.829306 8.280419 3.519070 1.103983 8.957735 2.506723 6.811932 7.191647 6.703327 6.248193 4.193871 4.892337 5.735493 8.863997 8.571778 3.828133 3.805689 4.385114 0.000000 4.312756 10.107190 11.461376 2.200278 7.698268 3.492220 6.222149 8.129371 4.304933 4.401303 5.614430 5.683940 9.670487 2.774324 1.105880 10.345361 2.504054 8.176408 8.298992 7.919344 7.745535 4.367398 6.349192 6.470074 10.141172 10.059439 3.076937 2.581575 3.810909 1.789646 0.000000 4.449104 8.468030 9.975080 2.203125 6.505745 2.808853 5.113652 6.731711 3.776806 3.266965 4.826111 4.424750 8.266898 2.830446 1.105995 8.814717 3.089783 7.142936 7.089464 6.380480 6.390626 3.184782 5.689579 5.082103 8.737874 8.775403 2.618889 3.223899 3.831366 1.790039 1.791709 0.000000 9.411026 3.239104 1.018122 10.518483 5.069657 9.069663 6.393492 3.979586 8.354645 8.524885 7.057598 7.252102 2.646962 11.454701 10.703302 2.113603 10.992514 4.941741 5.349883 4.523088 4.058125 9.257857 6.748445 7.092722 3.185703 2.300194 11.296313 12.485962 11.492846 10.253460 11.792887 10.398087 0.000000 10.245893 2.545204 1.020218 10.963480 5.909293 9.582644 7.090138 4.538711 9.066625 8.903648 7.886384 7.686973 3.412663 11.814184 10.986608 2.077778 11.575073 6.067899 6.154865 4.691946 4.591721 9.489634 7.761222 7.379770 3.919310 3.580793 11.500782 12.835740 11.947200 10.593858 12.055295 10.517081 1.758910 0.000000 0.9046089 0.1612620 0.1494838 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 46142 LenC2= 7976 LenP2D= 25422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1094.87845654421 -1094.90014320074 -0.021686656534 -1095.17951255675 -0.279369356006 -1095.01258747958 0.166925077169 -1095.28129019122 -0.268702711642 -1095.29721219247 -0.015922001253 -1095.29890920239 -0.001697009922 -1095.29901207453 -0.000102872137 -1095.29901903551 -0.000006960976 -1095.29898196897 0.000037066539 -1095.29898169666 0.000000272309 -1095.29898230003 -0.000000603369 -1095.29898241176 -0.000000111734 -1095.29898243201 -0.000000020246 -1095.29898243253 -0.000000000528 -1095.29898243269 -0.000000000152 -1095.29898243270 -0.000000000016 -1095.29898243271 -0.000000000008 -1095.29898243 18 1.091517239018e+03 -4.863172450750e+03 1.530445061554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.95908765e-01 7.46643205e-01 2.56793869e-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 17 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 1 1 1 1 0.018115064 0.038570448 0.019659132 -0.028344575 -0.063558422 -0.011849488 0.005396843 0.000261462 -0.004581101 0.008038676 0.005562072 -0.004727039 -0.000945009 0.002425968 -0.006877948 0.008476436 0.000910859 -0.000270702 -0.005574826 0.002354735 -0.008240778 0.000860380 -0.002066102 0.002283266 -0.013055261 -0.020443762 -0.011074429 0.002743046 -0.007350075 -0.000484922 -0.002518895 -0.000433692 -0.000252856 -0.002299163 -0.005210281 -0.000954132 -0.004294308 0.000844106 -0.010524395 0.002679928 -0.000439254 -0.001986884 0.001158919 0.003481116 0.007064223 0.011000362 0.051424894 0.014674443 -0.005583028 -0.007226335 0.002614497 -0.000557999 0.000104991 0.002764075 -0.000847889 -0.001623947 0.002733595 -0.000592956 0.001793774 -0.001204563 0.000831693 0.000952332 -0.000559226 0.001936160 -0.001298032 -0.000929466 -0.001764646 0.003588979 -0.000184652 -0.002601489 -0.003282331 -0.002737132 0.000707716 -0.000044590 0.006301022 0.001305113 0.001763660 0.003083974 -0.001934762 -0.006344494 0.001641652 0.005245435 0.000861576 0.002882736 -0.000505197 0.000972848 -0.006115671 -0.002316531 0.003210661 0.002721669 0.007070639 -0.000053213 0.001959201 -0.003158026 -0.006395373 -0.000791551 0.008243800 0.014132090 -0.000463926 -0.006915653 -0.007446667 0.004427374 0.063558422 0.011049179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1095.31289629238 -1095.31291733734 -0.000021044953 -1095.31291733675 0.000000000584 -1095.31291737977 -0.000000043015 -1095.31291740576 -0.000000025995 -1095.31291740866 -0.000000002897 -1095.31291740883 -0.000000000172 -1095.31291740884 -0.000000000012 -1095.31291741 8 1.090688080751e+03 -4.820376432475e+03 1.509784840147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 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 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1.090688080751D+03 PT6422.500S Thu Nov 9 20:19:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl 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 H H H H -0.021824 -0.217185 -0.614029 -0.189144 -0.565134 0.603510 0.550969 -0.400901 -0.410272 -0.377751 -0.442343 -0.456797 -0.489104 -0.731090 -0.696626 0.187726 0.222948 0.208859 0.217323 0.242099 0.216683 0.237118 0.260491 0.242008 0.234646 0.220173 0.204140 0.224979 0.229947 0.236005 0.218282 0.218943 0.304161 0.331188 0.00000 -9.92126 -9.91963 -9.91346 -9.91228 -9.90950 -9.90862 -9.90576 -9.90535 -9.89960 -9.88429 -9.88065 -9.17588 -7.00132 -6.98812 -6.98774 -0.94490 -0.82913 -0.80617 -0.75937 -0.73764 -0.71893 -0.67990 -0.66456 -0.63256 -0.61302 -0.57290 -0.55103 -0.53360 -0.52327 -0.50573 -0.49219 -0.45008 -0.43800 -0.43004 -0.40938 -0.40406 -0.39270 -0.38814 -0.37699 -0.37548 -0.36547 -0.35274 -0.34528 -0.33899 -0.33316 -0.32522 -0.32004 -0.31257 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-0.25852 -0.08942 0.42074 -0.11132 0.04719 -0.05606 -0.02403 -0.02449 -0.01658 0.04743 -0.14915 0.02435 0.22442 0.60537 -0.15151 -0.22217 -0.16341 0.10132 -0.26957 0.00303 -0.00243 0.00183 -0.00902 -0.02853 -0.01286 -0.01664 -0.02452 -0.01412 -0.01959 0.00062 -0.04134 0.01467 0.01065 -0.00412 0.00351 0.00509 -0.03338 -0.01881 -0.00197 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22403 0.97466 1.01009 1.08597 0.93082 1.79881 1.78874 1.80004 0.22771 0.22854 0.22805 0.87183 0.74335 0.88289 0.89212 0.71072 0.93989 1.13252 0.85920 0.97395 0.85171 1.24194 1.03325 1.10253 0.44409 0.23747 0.38435 1.15916 0.83128 0.82820 0.72343 1.00863 1.01024 1.11573 0.26125 0.24237 0.43822 1.17431 0.81411 0.72171 0.59602 0.85152 0.91280 0.85723 0.08662 0.14244 0.03850 1.17426 0.81416 0.72076 0.69476 0.86049 0.92343 0.89180 0.08071 0.23170 0.16507 1.17441 0.81388 0.75480 0.40059 0.90335 0.88634 0.78836 -0.11213 -0.33535 0.14745 1.17442 0.81396 0.75644 0.40542 0.89419 0.90537 0.77516 -0.13045 -0.27829 0.14771 1.17430 0.81426 0.72622 0.61769 0.83136 0.93568 0.88695 0.03921 0.21072 0.14216 1.17451 0.81377 0.74036 0.75426 0.89826 0.79952 0.82713 0.12005 -0.02437 0.23561 1.17437 0.81397 0.74979 0.56776 0.91268 0.92154 0.78127 0.05712 0.17247 0.23180 1.17436 0.81396 0.74896 0.54931 0.89232 0.93458 0.79730 0.09630 0.21165 0.22725 1.17437 0.81400 0.74852 0.56428 0.91118 0.91852 0.78928 0.12405 0.13527 0.24989 1.17427 0.81420 0.72666 0.64143 0.87647 0.89959 0.90111 0.10954 0.17473 0.18196 1.17426 0.81432 0.72468 0.70298 0.90529 0.88879 0.90942 0.21504 0.16839 0.21217 1.17428 0.81432 0.72649 0.68789 0.92209 0.92248 0.85173 0.22077 0.23528 0.12592 1.17462 0.81409 0.79352 0.24595 0.82885 0.84398 0.77908 0.08268 0.05993 0.14893 0.51296 0.25903 0.51435 0.28077 0.51168 0.28291 0.50998 0.23398 0.51286 0.26588 0.51635 0.25004 0.51274 0.22920 0.51551 0.24762 0.50755 0.25861 0.51361 0.27949 0.51191 0.28594 0.51077 0.26902 0.51049 0.26260 0.51056 0.25331 0.51110 0.27629 0.51008 0.27670 0.49346 0.19367 0.48781 0.17752 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 Cl 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 H H H H -0.082099 -0.261014 -0.618514 -0.195261 -0.557134 0.578287 0.536063 -0.378558 -0.339107 -0.382751 -0.445985 -0.429357 -0.499969 -0.715332 -0.681257 0.228361 0.228016 0.204875 0.205404 0.256039 0.221253 0.233604 0.258057 0.236866 0.233844 0.206895 0.202148 0.220212 0.226914 0.236134 0.212605 0.213225 0.312866 0.334667 0.00000 -1.00138606e+00 6.71008944e-01 -5.06724277e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5453 1.7055 -1.2880 3.3236 -77.9088 -111.3900 -105.1656 -23.0316 2.3404 3.0612 20.2460 -13.2352 -7.0108 -23.0316 2.3404 3.0612 -243.1590 -15.9112 20.3405 -5.2487 53.0970 24.6445 -34.4476 -10.5171 -4.2284 -9.2752 -5931.8148 -1233.9289 -572.5718 -732.6027 -282.4843 -481.4498 -8.4991 -81.8312 -20.8685 -1634.1538 -1344.8368 -299.4037 12.1912 -1.9416 -111.5428 0 -1095.3129174 9.144E-9 3.527E-6 15.0524287,-9.8400558,-5.2123729,-17.1234052,1.7400194,2.2759601 C01 [X(C13H18Cl1N1O1)] -1.0013861 0.6710089 -0.5067243 @ 0.000003150 -0.000001764 0.000003626 -0.000005197 0.000008343 -0.000002168 0.000001005 0.000002118 0.000002026 0.000000814 -0.000001773 0.000008115 0.000006187 0.000004632 -0.000009942 -0.000003768 0.000012027 -0.000002881 -0.000001521 0.000007906 0.000002107 -0.000000548 -0.000003567 0.000004643 0.000006333 -0.000004050 -0.000000456 -0.000006239 -0.000005459 -0.000001460 -0.000000879 -0.000000653 0.000001000 0.000002039 -0.000003762 0.000001114 -0.000000666 0.000005032 -0.000004205 0.000001836 -0.000001694 -0.000003859 0.000002688 -0.000000051 -0.000006830 0.000004788 -0.000013947 0.000006177 -0.000002899 -0.000000680 -0.000000548 0.000000405 -0.000000933 0.000002265 -0.000002473 0.000000777 0.000002273 0.000000977 -0.000000443 -0.000000236 0.000000448 0.000000376 -0.000000715 -0.000000090 0.000001303 -0.000000321 -0.000000467 0.000000054 -0.000001240 -0.000004258 0.000000397 -0.000002154 0.000002297 0.000002067 0.000001415 -0.000002219 -0.000000726 0.000002461 0.000001208 -0.000001455 -0.000001602 0.000000882 -0.000000609 -0.000000567 -0.000000712 -0.000001034 -0.000001051 -0.000000341 -0.000001100 0.000002262 0.000000575 -0.000001543 -0.000000119 -0.000000677 -0.000001682 -0.000000602 -0.000000999 0.000001421 0.000000313 -0.000001681 0.000000471 0.000001159 221.5981999999999 AuxInfo=1/0/N:14,15,8,5,13,12,10,11,4,7,6,9,16,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCC3C3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s1s6;s6;s7s9;s7s10;s8;s4;s4;s2s3s13;s4;s5;s5;s8;s8;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000208673 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:14,15,8,5,13,12,10,11,4,7,6,9,16,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCC3C3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s1s6;s6;s7s9;s7s10;s8;s4;s4;s2s3s13;s4;s5;s5;s8;s8;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24661.inp" -scrdir="/scratch/" chk=000208673-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 000208673 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 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 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000143 0.000043 0.078847 0.029391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.037531e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.5906142907 204 468 204 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 221.5981999999999 AuxInfo=1/0/N:14,15,8,5,13,12,10,11,4,7,6,9,16,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCC3C3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s1s6;s6;s7s9;s7s10;s8;s4;s4;s2s3s13;s4;s5;s5;s8;s8;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.855994 0.000000 9.433533 2.317704 0.000000 3.170535 8.973254 10.255294 0.000000 5.318750 4.393634 4.993481 5.950132 0.000000 2.826316 7.633241 8.833519 1.530820 4.420005 0.000000 4.109346 5.333382 6.240005 4.428921 1.521732 2.898488 0.000000 6.151987 2.948013 3.706344 6.672172 1.552285 5.199619 2.556540 0.000000 1.841508 7.405574 8.256247 2.584422 3.845312 1.415545 2.444247 4.716554 0.000000 4.117179 6.754815 8.186918 2.584315 3.859149 1.421861 2.460450 4.549637 2.397166 0.000000 2.772601 6.370949 7.023494 3.895712 2.556410 2.488694 1.416118 3.525427 1.407628 2.805786 0.000000 4.621475 5.579740 6.931487 3.888347 2.561473 2.479689 1.417963 3.280894 2.781199 1.409435 2.427785 0.000000 7.476231 2.462126 2.475201 8.191109 2.569327 6.699720 3.928120 1.545158 6.140493 6.020770 4.851724 4.686141 0.000000 4.602330 9.641991 11.125027 1.546575 6.737228 2.574775 5.254794 7.502880 3.857158 2.994030 5.023082 4.381196 8.994952 0.000000 3.646274 9.044513 10.375978 1.555945 6.610882 2.528509 5.149067 7.023837 3.342550 3.431268 4.588762 4.647213 8.564900 2.551501 0.000000 8.553724 1.266204 1.387490 9.084471 3.927437 7.662943 5.102266 2.552148 7.217699 6.914772 6.032990 5.651687 1.535477 9.868235 9.255144 0.000000 2.667971 9.714942 10.819903 1.107510 6.379681 2.139446 4.881990 7.234971 2.698608 3.407427 4.086135 4.585819 8.716773 2.160374 2.160649 9.709476 0.000000 5.229476 4.980949 5.087350 6.417468 1.107674 4.911627 2.164472 2.185868 4.053385 4.614381 2.655559 3.449063 2.788928 7.325644 7.108863 4.262600 6.679060 0.000000 6.097341 4.551790 5.248778 6.427083 1.108969 4.917046 2.165769 2.173887 4.538090 4.142759 3.357550 2.778625 2.785910 6.998415 7.233327 4.143607 6.886476 1.778481 0.000000 6.544715 2.573079 4.017878 6.544291 2.195309 5.140180 2.814085 1.105128 4.954262 4.264693 3.968329 3.034776 2.164104 7.219866 6.829083 2.681173 7.250538 3.103946 2.525952 0.000000 5.716134 3.268176 3.823058 6.495224 2.187940 5.096926 2.785844 1.106998 4.481274 4.686241 3.368044 3.625378 2.185807 7.499547 6.651206 2.871483 7.018243 2.551430 3.091541 1.772315 0.000000 4.993448 7.192445 8.834508 2.779632 4.725853 2.170080 3.443748 5.301691 3.395386 1.094896 3.900549 2.165347 6.733777 2.639229 3.543921 7.509970 3.742511 5.570339 4.858109 4.829055 5.506717 0.000000 2.860226 6.576733 6.862019 4.754998 2.774095 3.466524 2.183831 3.698582 2.170683 3.900430 1.094941 3.429318 4.810046 5.974205 5.365255 6.046559 4.769482 2.429735 3.664601 4.391945 3.412791 4.995250 0.000000 5.718146 5.116655 6.677285 4.754756 2.767981 3.462759 2.178182 3.255803 3.877770 2.171012 3.425317 1.096677 4.490269 5.001225 5.464699 5.331075 5.532920 3.805211 2.642590 2.738608 3.843901 2.483456 4.343785 0.000000 7.980121 2.878830 3.037172 8.513754 2.734393 7.003335 4.171669 2.175122 6.541672 6.190540 5.252539 4.791973 1.109570 9.170233 9.040169 2.141931 9.048371 3.014674 2.489708 2.558644 3.092437 6.826953 5.290109 4.421612 0.000000 7.434977 3.344942 2.563883 8.566734 2.879043 7.070100 4.275947 2.197389 6.306756 6.575227 4.946489 5.278791 1.107606 9.485986 8.959684 2.193205 8.972516 2.652133 3.226503 3.090259 2.512742 7.395517 4.657253 5.254514 1.780670 0.000000 5.331288 9.217158 10.875611 2.211293 6.749972 2.927498 5.330875 7.349682 4.328897 2.891449 5.346981 4.245591 8.833185 1.106197 2.790052 9.576610 3.097200 7.475879 6.959579 6.911187 7.390401 2.191624 6.374984 4.674534 8.990035 9.436576 0.000000 5.099198 10.675400 12.159011 2.183355 7.798596 3.515436 6.300799 8.554514 4.688227 4.080917 5.950981 5.475235 10.059017 1.105184 2.812562 10.915599 2.451749 8.345708 8.086088 8.278969 8.494238 3.703741 6.840061 6.100442 10.260603 10.527680 1.778818 0.000000 4.821734 9.777023 11.206943 2.207529 6.587534 2.806668 5.166419 7.528363 3.984243 3.054247 5.017369 4.301793 8.954719 1.105021 3.525110 9.938364 2.555955 7.141229 6.707614 7.290284 7.658447 2.731543 5.956468 4.864281 9.011417 9.428232 1.791312 1.789532 0.000000 3.082864 8.838738 9.983028 2.210244 6.432432 2.768881 5.044142 6.770154 3.108383 3.824600 4.285830 4.829305 8.280419 3.519070 1.103983 8.957734 2.506723 6.811932 7.191646 6.703326 6.248193 4.193870 4.892338 5.735493 8.863996 8.571777 3.828133 3.805688 4.385113 0.000000 4.312756 10.107190 11.461375 2.200278 7.698268 3.492220 6.222148 8.129371 4.304934 4.401304 5.614429 5.683939 9.670487 2.774325 1.105880 10.345360 2.504054 8.176408 8.298992 7.919344 7.745535 4.367398 6.349192 6.470074 10.141172 10.059439 3.076938 2.581575 3.810909 1.789646 0.000000 4.449104 8.468029 9.975080 2.203124 6.505745 2.808852 5.113651 6.731711 3.776806 3.266965 4.826110 4.424749 8.266898 2.830446 1.105995 8.814716 3.089782 7.142936 7.089463 6.380479 6.390625 3.184781 5.689579 5.082103 8.737874 8.775403 2.618890 3.223898 3.831365 1.790038 1.791709 0.000000 9.411026 3.239104 1.018122 10.518483 5.069657 9.069664 6.393493 3.979585 8.354645 8.524885 7.057599 7.252102 2.646962 11.454702 10.703302 2.113603 10.992514 4.941741 5.349883 4.523089 4.058125 9.257857 6.748446 7.092722 3.185703 2.300194 11.296313 12.485962 11.492846 10.253460 11.792887 10.398087 0.000000 10.245892 2.545204 1.020219 10.963480 5.909293 9.582645 7.090138 4.538710 9.066625 8.903648 7.886385 7.686974 3.412663 11.814185 10.986608 2.077778 11.575074 6.067898 6.154865 4.691947 4.591721 9.489634 7.761222 7.379770 3.919310 3.580793 11.500782 12.835740 11.947200 10.593858 12.055295 10.517081 1.758910 0.000000 C13H18ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:14,15,8,5,13,12,10,11,4,7,6,9,16,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCC3C3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s1s6;s6;s7s9;s7s10;s8;s4;s4;s2s3s13;s4;s5;s5;s8;s8;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9046089 0.1612620 0.1494838 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= 9316 NPrTT= 46142 LenC2= 7976 LenP2D= 25422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1094.91124591987 -1094.22381763518 0.687428284687 -1094.96140221272 -0.737584577546 -1095.29616685857 -0.334764645842 -1095.30154607887 -0.005379220300 -1095.31235084173 -0.010804762864 -1095.31280391289 -0.000453071159 -1095.31290037238 -0.000096459486 -1095.31291827452 -0.000017902143 -1095.31292509115 -0.000006816628 -1095.31292705110 -0.000001959957 -1095.31291805764 0.000008993466 -1095.31291799134 0.000000066297 -1095.31291816622 -0.000000174881 -1095.31291828634 -0.000000120122 -1095.31291829526 -0.000000008919 -1095.31291829576 -0.000000000497 -1095.31291829581 -0.000000000055 -1095.31291829581 0.000000000001 -1095.31291830 19 1.090688164024e+03 -4.820376587931e+03 1.509784891321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941996. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.96D-15 1.00D-09 XBig12= 2.78D+02 7.71D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.96D-15 1.00D-09 XBig12= 7.50D+01 1.70D+00. 102 vectors produced by pass 2 Test12= 8.96D-15 1.00D-09 XBig12= 2.23D-01 4.97D-02. 102 vectors produced by pass 3 Test12= 8.96D-15 1.00D-09 XBig12= 1.31D-04 1.25D-03. 57 vectors produced by pass 4 Test12= 8.96D-15 1.00D-09 XBig12= 8.58D-09 8.22D-06. 3 vectors produced by pass 5 Test12= 8.96D-15 1.00D-09 XBig12= 4.36D-13 7.03D-08. 2 vectors produced by pass 6 Test12= 8.96D-15 1.00D-09 XBig12= 4.39D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 470 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.109 -6.390 158.479 13.449 3.314 110.343 314.808 -4.866 325.295 35.331 9.357 176.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1891.200S Thu Nov 9 20:27:29 2017 -100.69684 -18.73227 -14.02600 -10.00687 -9.96028 -9.92126 -9.91963 -9.91345 -9.91228 -9.90950 -9.90862 -9.90576 -9.90535 -9.89959 -9.88428 -9.88065 -9.17588 -7.00132 -6.98811 -6.98773 -0.94490 -0.82913 -0.80616 -0.75937 -0.73764 -0.71893 -0.67990 -0.66456 -0.63256 -0.61302 -0.57290 -0.55103 -0.53360 -0.52327 -0.50573 -0.49219 -0.45008 -0.43799 -0.43004 -0.40938 -0.40406 -0.39270 -0.38813 -0.37699 -0.37548 -0.36547 -0.35274 -0.34528 -0.33899 -0.33316 -0.32522 -0.32004 -0.31257 -0.30525 -0.29747 -0.29202 -0.29110 -0.28538 -0.27733 -0.26022 -0.23177 -0.22295 -0.21056 -0.20241 -0.04173 -0.03971 -0.02201 -0.01253 0.04749 0.07975 0.08547 0.09387 0.09650 0.10457 0.11542 0.11840 0.12262 0.12796 0.13032 0.14102 0.14504 0.14803 0.16018 0.16634 0.17358 0.18081 0.18305 0.18614 0.18724 0.19633 0.19964 0.20711 0.21221 0.21952 0.22177 0.23188 0.23782 0.25118 0.25565 0.27112 0.27580 0.28510 0.29356 0.29799 0.31141 0.31901 0.32181 0.32718 0.34064 0.34340 0.34780 0.36582 0.37162 0.37432 0.38283 0.38757 0.38881 0.40053 0.40504 0.41550 0.42795 0.43826 0.44448 0.44618 0.45179 0.46463 0.46929 0.47640 0.49146 0.49978 0.50180 0.52201 0.52740 0.54035 0.55866 0.56815 0.58777 0.62197 0.62841 0.64020 0.66138 0.70455 0.71338 0.72667 0.74326 0.76061 0.77087 0.78703 0.80336 0.83720 0.85022 0.86527 0.89685 0.89873 0.91137 0.93680 0.93763 0.95554 0.98411 0.99029 1.00037 1.03245 1.04302 1.05559 1.06416 1.07125 1.08209 1.09369 1.10817 1.12090 1.12859 1.15018 1.16497 1.17111 1.21248 1.24316 1.27018 1.31442 1.33072 1.35248 1.37462 1.44066 1.46939 1.67800 5.89279 5.92174 5.94176 8.85275 22.32115 22.43472 22.52550 22.56324 22.57151 22.59674 22.63202 22.64983 22.66498 22.68098 22.69188 22.72463 22.79592 31.43752 41.55345 217.75862 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 Cl 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 H H H H -0.082146 -0.261014 -0.618520 -0.195172 -0.557011 0.578102 0.535996 -0.378582 -0.338820 -0.382739 -0.446121 -0.429287 -0.499874 -0.715369 -0.681277 0.228330 0.227995 0.204835 0.205346 0.256040 0.221234 0.233628 0.258130 0.236830 0.233807 0.206879 0.202145 0.220210 0.226925 0.236135 0.212607 0.213217 0.312869 0.334671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C C C C C C C C C -0.082146 -0.261014 0.029020 0.032823 -0.146830 0.578102 0.535996 0.098693 -0.338820 -0.149112 -0.187991 -0.192457 -0.059188 -0.066088 -0.019319 0.228330 0.00000 -9.28139276e-01 7.46503543e-01 -5.39729525e-01 2.13108961e+02 -6.39002983e+00 1.58479455e+02 1.34489061e+01 3.31370190e+00 1.10343420e+02 -7.3522 -6.0422 -3.4794 -0.0020 0.0011 0.0016 5.9243 26.0445 32.8655 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5330 26.0325 32.8012 44.5775 69.4146 83.0424 107.5113 160.5887 164.9093 191.1157 206.7632 211.2701 231.3712 252.9068 291.6571 318.2051 371.2952 388.4729 405.0132 430.0237 461.8197 475.8497 500.2804 522.3157 541.7066 591.5057 623.6916 672.8593 678.4510 698.5600 740.7491 747.3748 829.8258 835.4304 849.9356 875.6901 887.1454 895.3553 921.6204 958.9943 960.4885 1014.4791 1024.2330 1040.5417 1058.4466 1060.6999 1070.1923 1111.7672 1128.1794 1138.6381 1167.3873 1208.1284 1230.4113 1238.0309 1253.7728 1273.1812 1281.4400 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