Gaussian 09 GINC-KIMIK2021 CBGUSER 000145246 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 265.0731999999999 0 1 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,18,4,5,6,16,10,2,1,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,18.1/rA:27ClClN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s1s5;s5;s8;s9;s10;s11;s2s12s13;s14s15;s3s6;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6407.inp" -scrdir="/scratch/" chk=000145246.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145246 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 10 16 18 6 8 9 7 10 11 7 18 19 12 20 13 21 14 15 22 16 23 16 24 17 25 17 26 27 1.7292 1.7207 1.1604 1.4546 1.3948 1.395 1.4701 1.3887 1.3894 1.3599 1.4396 1.0884 1.3949 1.0875 1.3948 1.0874 1.3949 1.3949 1.0872 1.3949 1.0869 1.3948 1.087 1.395 1.0871 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 10 4 4 7 5 5 6 4 4 12 4 4 13 1 1 5 5 5 15 8 8 16 9 9 16 10 10 17 11 11 17 2 2 12 14 14 15 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 7 18 18 6 19 19 12 20 20 13 21 21 5 14 14 15 22 22 16 23 23 16 24 24 17 25 25 17 26 26 12 13 13 15 27 27 119.9996 119.9929 120.0075 121.8101 117.3613 120.8286 123.8189 118.9326 117.2477 125.6537 114.5867 119.7593 119.9934 120.9168 119.0898 119.9888 120.9006 119.1105 122.3148 118.0903 119.595 119.5756 121.3568 119.0676 120.0062 119.1974 120.7964 120.0127 119.1852 120.8021 119.9994 120.9633 119.0374 120.0085 120.0057 119.9858 120.0085 120.0002 119.9913 119.993 120.009 119.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 3 3 18 18 6 6 1 1 -1 -2 180.6068 estimate D2E/DX2|estimate D2E/DX2 179.302 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 8 8 9 9 6 6 9 9 6 6 8 8 10 10 11 11 7 7 11 11 7 7 10 10 4 4 18 18 4 4 20 20 4 4 21 21 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 18 7 18 12 20 12 20 13 21 13 21 6 19 6 19 1 14 1 14 15 22 15 22 5 19 5 19 16 23 16 23 16 24 16 24 17 25 17 25 17 26 17 26 2 13 2 13 2 12 2 12 15 27 15 27 14 27 14 27 -89.666 89.9978 90.3734 -89.9628 -179.9584 0.0394 0.0022 -180.0 179.9712 -0.0491 0.0106 179.9903 89.4806 -90.7016 -90.4958 89.3219 0.0145 -179.982 179.9901 -0.0064 179.9785 -0.0705 0.0018 179.9528 179.6712 -0.1379 0.0021 -179.8069 -0.0099 179.9998 179.9923 0.002 -0.0158 179.9919 -179.9959 0.0119 -179.9874 -0.0021 0.0093 179.9945 -0.0001 179.9981 -179.9522 0.046 -179.9851 0.0048 0.005 179.9949 179.998 0.0081 -0.0099 -179.9997 -0.0076 179.9907 -179.9931 0.0051 0.003 -179.9953 -179.9952 0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 45553 LenC2= 7722 LenP2D= 25021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.51D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.01146 0.01762 0.01901 0.01946 0.02011 0.02035 0.02124 0.02150 0.02156 0.02157 0.02157 0.02157 0.02159 0.02160 0.02160 0.02164 0.02166 0.02179 0.02198 0.02218 0.02284 0.02602 0.02877 0.08581 0.15433 0.15907 0.15945 0.16000 0.16010 0.16012 0.16020 0.16066 0.16208 0.17171 0.21338 0.21958 0.22059 0.23196 0.23685 0.24099 0.24534 0.24948 0.25008 0.26502 0.29030 0.30589 0.32229 0.34495 0.35098 0.35132 0.35155 0.35166 0.35171 0.35261 0.35270 0.35545 0.36218 0.38658 0.40020 0.42165 0.42326 0.42586 0.43685 0.45806 0.46359 0.46456 0.46531 0.46744 0.46862 0.47837 0.51844 0.53656 0.74902 1.22825 RFO step: Lambda=-1.76409721D-08. 1 2 0.00056929 0.00000019 0.00000010 0.00000001 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 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 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 3.46913 3.43920 2.26308 2.82405 2.68983 2.69163 2.76496 2.70554 2.70611 2.61665 2.72351 2.07021 2.66438 2.06969 2.66075 2.06851 2.65405 2.65681 2.06259 2.65930 2.06648 2.66396 2.06653 2.66992 2.06617 2.67280 2.06843 2.06878 2.09943 2.12406 2.05967 2.08969 2.17593 2.01755 2.13582 2.00885 2.13839 2.29850 1.97651 2.00812 2.11898 2.09197 2.07220 2.11572 2.10631 2.06076 2.10598 2.02544 2.15176 2.12829 2.08167 2.07323 2.07434 2.10421 2.10463 2.07777 2.10458 2.10074 2.08006 2.09345 2.10968 2.10138 2.08497 2.09684 2.08416 2.07930 2.11967 2.08734 2.08834 2.10751 3.18908 3.15298 -2.83119 0.29399 0.31729 -2.84071 3.12830 -0.00579 -0.01994 3.12916 -3.12740 0.04487 0.02093 -3.08998 -3.11804 0.01222 0.03075 -3.12217 0.00466 -3.13644 3.13968 -0.00142 3.13620 -0.00492 0.00155 -3.13957 -3.10863 0.04446 0.05058 -3.07951 0.00564 -3.13547 3.13981 -0.00130 -0.00765 -3.13446 3.10404 -0.02276 -3.14085 0.00105 0.00028 -3.14102 -0.00056 -3.14155 3.14056 -0.00043 3.13943 0.00843 -0.00264 -3.13365 -3.13847 -0.00743 -0.01164 3.11940 0.00081 -3.14120 -3.14109 0.00009 -0.00068 3.14134 3.14031 -0.00086 -0.00001 -0.00002 0.00004 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00004 0.00003 -0.00008 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00008 -0.00037 -0.00038 -0.00036 -0.00037 0.00003 0.00006 0.00003 0.00005 -0.00005 -0.00010 -0.00004 -0.00009 0.00029 0.00028 0.00040 0.00038 0.00020 0.00013 0.00010 0.00003 -0.00015 -0.00016 -0.00004 -0.00005 0.00003 0.00005 0.00005 0.00006 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00006 0.00004 -0.00007 -0.00007 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00004 -0.00004 -0.00005 0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00005 -0.00002 -0.00005 0.00001 0.00004 0.00002 0.00005 0.00002 -0.00006 0.00002 -0.00001 0.00006 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 0.00001 -0.00006 -0.00005 0.00002 0.00003 -0.00001 0.00007 -0.00006 0.00002 -0.00007 0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00004 0.00005 -0.00001 -0.00002 -0.00003 0.00005 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00047 -0.00031 -0.00016 -0.00041 -0.00026 -0.00002 -0.00007 0.00008 0.00002 0.00005 -0.00005 -0.00005 -0.00015 0.00063 0.00050 0.00082 0.00069 0.00018 0.00015 0.00000 -0.00002 -0.00015 -0.00004 0.00004 0.00014 -0.00013 0.00000 -0.00029 -0.00016 -0.00006 -0.00004 -0.00001 0.00001 0.00000 -0.00004 0.00010 0.00005 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00002 -0.00017 -0.00009 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00004 0.00006 -0.00005 -0.00006 -0.00005 -0.00005 0.00007 0.00007 -0.00001 -0.00001 0.00008 -0.00005 0.00002 -0.00003 0.00006 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00006 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00007 -0.00003 -0.00001 0.00003 0.00004 0.00010 -0.00013 0.00005 -0.00009 0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00005 -0.00004 0.00004 0.00001 -0.00003 -0.00004 0.00007 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00003 -0.00006 0.00039 -0.00068 -0.00055 -0.00077 -0.00064 0.00001 -0.00002 0.00010 0.00007 0.00000 -0.00014 -0.00009 -0.00023 0.00092 0.00078 0.00122 0.00108 0.00037 0.00028 0.00010 0.00001 -0.00030 -0.00020 -0.00001 0.00009 -0.00009 0.00005 -0.00024 -0.00010 -0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00005 0.00016 0.00010 -0.00006 -0.00006 0.00003 0.00003 -0.00004 0.00003 -0.00013 -0.00007 0.00001 -0.00003 -0.00002 -0.00006 0.00000 0.00004 0.00007 0.00010 -0.00007 -0.00011 -0.00007 -0.00010 0.00008 0.00011 0.00001 0.00004 3.46921 3.43915 2.26310 2.82402 2.68990 2.69164 2.76496 2.70549 2.70614 2.61668 2.72357 2.07021 2.66436 2.06967 2.66073 2.06851 2.65406 2.65681 2.06258 2.65931 2.06649 2.66396 2.06654 2.66992 2.06616 2.67280 2.06843 2.06879 2.09944 2.12412 2.05961 2.08966 2.17592 2.01758 2.13585 2.00895 2.13826 2.29855 1.97642 2.00816 2.11902 2.09196 2.07218 2.11574 2.10635 2.06071 2.10594 2.02548 2.15177 2.12826 2.08163 2.07329 2.07436 2.10421 2.10462 2.07780 2.10457 2.10071 2.08003 2.09343 2.10972 2.10138 2.08500 2.09681 2.08419 2.07932 2.11963 2.08736 2.08834 2.10748 3.18903 3.15337 -2.83187 0.29344 0.31652 -2.84135 3.12831 -0.00581 -0.01983 3.12923 -3.12740 0.04473 0.02084 -3.09022 -3.11712 0.01299 0.03197 -3.12110 0.00503 -3.13616 3.13978 -0.00141 3.13591 -0.00512 0.00154 -3.13948 -3.10872 0.04451 0.05034 -3.07961 0.00559 -3.13549 3.13979 -0.00129 -0.00763 -3.13450 3.10420 -0.02267 -3.14090 0.00099 0.00031 -3.14099 -0.00059 -3.14152 3.14043 -0.00049 3.13945 0.00840 -0.00266 -3.13371 -3.13847 -0.00740 -0.01157 3.11951 0.00074 -3.14131 -3.14116 -0.00002 -0.00060 3.14145 3.14032 -0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.003740 0.000569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.785987e-08 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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 10 16 18 6 8 9 7 10 11 7 18 19 12 20 13 21 14 15 22 16 23 16 24 17 25 17 26 27 1.8358 1.8199 1.1976 1.4944 1.4234 1.4243 1.4632 1.4317 1.432 1.3847 1.4412 1.0955 1.4099 1.0952 1.408 1.0946 1.4045 1.4059 1.0915 1.4072 1.0935 1.4097 1.0936 1.4129 1.0934 1.4144 1.0946 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 7 7 10 4 4 7 5 5 6 4 4 12 4 4 13 1 1 5 5 5 15 8 8 16 9 9 16 10 10 17 11 11 17 2 2 12 14 14 15 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 7 18 18 6 19 19 12 20 20 13 21 21 5 14 14 15 22 22 16 23 23 16 24 24 17 25 25 17 26 26 12 13 13 15 27 27 120.2884 121.6999 118.0106 119.7304 124.6714 115.597 122.3733 115.0988 122.5209 131.6945 113.2457 115.0571 121.4088 119.8613 118.7285 121.2217 120.6829 118.0729 120.6638 116.0494 123.2869 121.9421 119.2708 118.787 118.8512 120.5623 120.5865 119.0472 120.5837 120.3636 119.1784 119.9457 120.8759 120.4001 119.46 120.14 119.4135 119.1354 121.4484 119.5955 119.6532 120.7513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 3 18 6 1 -1 182.7211 -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 8 8 9 9 6 6 9 9 6 6 8 8 10 10 11 11 7 7 11 11 7 7 10 10 4 4 18 18 4 4 20 20 4 4 21 21 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 7 18 7 18 12 20 12 20 13 21 13 21 6 19 6 19 1 14 1 14 15 22 15 22 5 19 5 19 16 23 16 23 16 24 16 24 17 25 17 25 17 26 17 26 2 13 2 13 2 12 2 12 15 27 15 27 14 27 14 -162.2154 16.8444 18.1796 -162.7606 179.2383 -0.3316 -1.1424 179.2877 -179.1869 2.5708 1.1994 -177.0429 -178.6507 0.6999 1.7621 -178.8873 0.2669 -179.705 179.8905 -0.0813 179.6912 -0.2816 0.0886 -179.8842 -178.1115 2.5472 2.8983 -176.4431 0.3231 -179.6492 179.8978 -0.0745 -0.4384 -179.5911 177.8485 -1.3042 -179.9572 0.06 0.0158 -179.967 -0.0318 -179.9973 179.9411 -0.0244 179.8763 0.4827 -0.1514 -179.545 -179.8213 -0.426 -0.6666 178.7286 0.0464 -179.9775 -179.9709 0.0051 -0.0388 179.9855 179.9265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.0731999999999 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,18,4,5,6,16,10,2,1,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,18.1/rA:27ClClN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s1s5;s5;s8;s9;s10;s11;s2s12s13;s14s15;s3s6;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.701026 0.000000 4.496417 7.559658 0.000000 4.715612 4.510452 3.533956 0.000000 2.736062 8.275651 3.598192 3.864340 0.000000 3.697353 5.965054 2.599959 1.454602 2.518113 0.000000 3.095236 6.816589 3.448215 2.483364 1.470055 1.359896 0.000000 5.990018 3.999982 4.265525 1.394766 4.688186 2.467801 3.343802 0.000000 4.767400 3.999785 4.265252 1.394964 4.695485 2.467889 3.348893 2.416068 0.000000 1.729208 9.083065 4.050335 4.721898 1.388701 3.399754 2.498337 5.763098 5.253247 0.000000 4.024648 8.992878 4.043229 4.649276 1.389429 3.344378 2.443168 5.153132 5.709714 2.415913 0.000000 7.072231 2.703242 5.441005 2.415840 6.011710 3.746865 4.609066 1.394899 2.789717 7.030806 6.517666 0.000000 6.071589 2.703012 5.440847 2.415898 6.017286 3.746861 4.612632 2.789686 1.394832 6.619261 6.965910 2.415819 0.000000 2.684638 10.453990 4.828652 6.042784 2.405711 4.661030 3.768109 7.016288 6.626066 1.394870 2.789694 8.326648 8.000521 0.000000 4.518264 10.375721 4.822616 5.986190 2.406112 4.620765 3.731751 6.524539 6.993478 2.789649 1.394880 7.898144 8.289598 2.415894 0.000000 7.106982 1.720725 5.942208 2.789727 6.576929 4.244329 5.127574 2.416118 2.416014 7.398236 7.312025 1.394906 1.394763 8.759239 8.686537 0.000000 3.990121 11.039206 5.171285 6.579143 2.778198 5.159689 4.247526 7.342132 7.386621 2.416107 2.415962 8.706775 8.744215 1.395019 1.394714 9.332013 0.000000 3.946489 6.779182 1.160447 2.492868 2.877134 1.439590 2.390470 3.340630 3.340409 3.536664 3.508789 4.587973 4.587825 4.565862 4.544246 5.098504 4.991844 0.000000 3.484503 6.583788 4.494469 2.722534 2.162698 2.122128 1.088447 3.426712 3.434320 3.074002 3.005787 4.522761 4.528346 4.320687 4.272440 4.983757 4.803267 3.391057 0.000000 6.317634 4.848809 4.252950 2.164893 4.560852 2.700655 3.401518 1.087524 3.407713 5.787235 4.728364 2.145578 3.877109 6.922363 6.065007 3.395436 7.040260 3.410060 3.554715 0.000000 4.051024 4.848660 4.252204 2.164819 4.573824 2.700397 3.410018 3.407483 1.087424 4.842825 5.758049 3.877045 2.145659 6.197005 6.935759 3.395356 7.122528 3.409351 3.567390 4.316568 0.000000 4.900056 8.620019 4.234198 4.492241 2.164401 3.377061 2.657709 4.699760 5.710533 3.407377 1.087200 6.035389 6.851705 3.876789 2.145056 6.989719 3.394805 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71877 -100.71685 -14.01462 -9.97298 -9.97229 -9.96244 -9.94787 -9.94291 -9.93799 -9.93673 -9.92789 -9.92737 -9.92709 -9.92667 -9.92359 -9.92335 -9.92114 -9.91836 -9.19966 -9.19800 -7.02504 -7.02333 -7.01162 -7.01093 -7.00993 -7.00924 -0.85735 -0.84535 -0.84357 -0.80444 -0.78729 -0.76267 -0.71606 -0.70751 -0.68499 -0.66841 -0.61009 -0.58142 -0.57147 -0.56048 -0.55041 -0.50639 -0.48577 -0.45047 -0.44875 -0.44552 -0.44174 -0.42312 -0.41327 -0.40235 -0.40138 -0.39047 -0.37256 -0.36486 -0.35114 -0.34936 -0.33543 -0.33047 -0.33014 -0.31129 -0.30841 -0.30471 -0.30046 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97455 1.00944 1.08976 0.92245 1.80057 1.78622 1.80198 0.22703 0.22811 0.22737 0.90073 0.71923 0.91371 0.88343 0.59888 0.94436 0.74381 1.22405 0.97435 1.00993 1.08833 0.92285 1.78341 1.80362 1.80194 0.22822 0.22683 0.22754 0.68493 0.93927 0.91153 0.52457 0.94855 0.95097 1.16037 0.82964 0.95017 0.73745 0.85550 0.83023 1.05061 0.19822 0.21103 0.15218 1.17426 0.81383 0.75354 0.42250 0.90360 0.93130 0.80915 -0.13161 -0.18359 0.20442 1.17426 0.81385 0.75492 0.34988 0.91097 0.92237 0.81318 -0.14053 -0.25015 0.16651 1.17430 0.81391 0.75582 0.37867 0.93981 0.82274 0.87171 -0.15656 0.22700 -0.08135 1.17441 0.81387 0.75716 0.54333 0.91578 0.73959 0.94382 0.04473 0.23317 0.20702 1.17436 0.81397 0.75428 0.53596 0.92175 0.93668 0.77112 0.06879 0.17980 0.22287 1.17436 0.81397 0.75468 0.53811 0.92362 0.93552 0.77003 0.07373 0.16324 0.22668 1.17433 0.81380 0.74183 0.71138 0.93688 0.82210 0.84944 0.09384 -0.00397 0.24403 1.17435 0.81399 0.75405 0.53120 0.93235 0.92555 0.77697 0.08236 0.14866 0.23402 1.17435 0.81405 0.75373 0.49992 0.92589 0.92511 0.78308 0.02722 0.06468 0.22143 1.17435 0.81405 0.75384 0.50079 0.92378 0.93064 0.77941 0.01292 0.09166 0.20715 1.17435 0.81403 0.75463 0.49870 0.90961 0.94329 0.77902 0.00355 0.11664 0.22100 1.17437 0.81412 0.75648 0.50642 0.92264 0.93866 0.76551 0.00237 0.12598 0.22443 1.17437 0.81398 0.75381 0.61426 0.80104 0.96470 0.83668 -0.06201 0.03885 0.23739 1.17438 0.81413 0.75719 0.51836 0.94886 0.91082 0.76445 0.14422 -0.02959 0.22277 1.17456 0.81352 0.77979 0.35201 0.81292 0.80940 0.93639 0.22464 0.20127 0.17110 0.51499 0.20865 0.51727 0.22758 0.51638 0.22092 0.51778 0.22811 0.51545 0.22618 0.51526 0.22548 0.51532 0.22637 0.51933 0.24011 0.51877 0.23988 1.3274 0.7688 -3.5064 3.8272 -108.9141 -107.7868 -129.9595 2.2615 -3.5011 -5.8348 6.6393 7.7667 -14.4060 2.2615 -3.5011 -5.8348 221.6751 64.1773 -15.9611 14.3431 25.9546 9.9513 13.7311 9.2737 0.9996 -2.3071 -8048.5419 -1058.5601 -684.7049 99.2492 -72.6004 125.6064 -20.5373 -90.2342 -13.4585 -1434.3692 -1566.7396 -295.5985 -44.3356 -27.9267 19.7197 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 0 265.0731999999999 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,18,4,5,6,16,10,2,1,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,18.1/rA:27ClClN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s1s5;s5;s8;s9;s10;s11;s2s12s13;s14s15;s3s6;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.758716 0.000000 6.602954 7.591829 0.000000 5.157709 4.650768 3.518734 0.000000 2.846187 8.454602 3.980042 3.939096 0.000000 4.447997 6.145064 2.638040 1.494424 2.598719 0.000000 3.108923 6.991682 3.596749 2.523201 1.463154 1.384672 0.000000 6.531976 4.103965 3.522203 1.423399 5.113212 2.530820 3.786843 0.000000 4.861254 4.102760 4.881819 1.424347 4.448141 2.549328 3.008184 2.441130 0.000000 1.835784 9.259391 5.407822 5.001731 1.431712 3.841735 2.503666 6.282789 5.193985 0.000000 4.142485 9.333304 3.502479 4.688809 1.432013 3.202218 2.564241 5.629636 5.481542 2.423224 0.000000 7.446934 2.794296 4.858087 2.470973 6.376407 3.833754 4.977248 1.409928 2.827718 7.446678 6.997525 0.000000 6.021936 2.792442 5.922519 2.467864 5.850186 3.842985 4.406779 2.823273 1.408009 6.545133 6.875543 2.457157 0.000000 2.758098 10.659647 6.235702 6.336544 2.495893 5.079670 3.814441 7.571929 6.588701 1.404462 2.823653 8.785609 7.945487 0.000000 4.630320 10.722394 4.658170 6.085600 2.481451 4.603929 3.846001 7.030791 6.815329 2.796112 1.405922 8.401984 8.218824 2.443465 0.000000 7.210076 1.819947 5.895404 2.830829 6.666283 4.325126 5.206040 2.425496 2.428417 7.539561 7.515075 1.407240 1.409709 8.930113 8.906464 0.000000 4.088741 11.331857 5.921849 6.798721 2.879279 5.389825 4.341244 7.897412 7.297120 2.429716 2.447371 9.211088 8.695912 1.412863 1.414387 9.545282 0.000000 5.556584 6.873531 1.197569 2.477422 3.135656 1.441222 2.477934 2.848943 3.786775 4.552385 3.072142 4.251545 4.930979 5.560108 4.412335 5.098699 5.502389 0.000000 2.499014 6.648292 4.596304 2.662970 2.146205 2.098176 1.095506 4.043039 2.607897 2.616301 3.480753 5.015596 3.939842 4.020354 4.627247 4.954068 4.848974 3.428048 0.000000 7.044295 4.955746 2.822849 2.185865 5.239833 2.743667 4.095617 1.095232 3.439364 6.530462 5.486681 2.161457 3.918431 7.720400 6.848271 3.413140 7.858523 2.489037 4.590129 0.000000 3.980787 4.944234 5.332545 2.195020 4.033435 2.788231 2.729426 3.443553 1.094609 4.532698 5.228324 3.921510 2.152032 5.915907 6.464112 3.410278 6.762038 4.168866 2.037971 4.360779 0.000000 5.025862 9.031300 2.512176 4.410154 2.184124 2.942926 2.809280 5.127041 5.423868 3.422087 1.091473 6.528969 6.763576 3.914926 2.155423 7.218047 3.427122 2.346447 3.871886 4.813341 5.375681 0.000000 8.490092 2.929132 5.276175 3.461525 7.284070 4.709616 5.930410 2.179829 3.921240 8.413923 7.785771 1.093535 3.447059 9.725648 9.180302 2.177662 10.070342 4.882682 6.046828 2.492468 5.014903 7.216075 0.000000 6.181503 2.920966 6.939306 3.459485 6.460302 4.725768 5.073892 3.916720 2.178349 6.968266 7.594861 3.445100 1.093562 8.355527 8.886200 2.177539 9.229388 5.907514 4.423847 5.011829 2.479743 7.591599 4.346355 0.000000 2.844387 11.307417 7.309532 7.163064 3.476127 5.999921 4.671835 8.448277 7.257452 2.168189 3.916911 9.600857 8.561956 1.093368 3.441452 9.632370 2.185666 6.591040 4.678460 8.669885 6.485226 5.008248 10.573290 8.861145 0.000000 5.724811 11.424526 4.787473 6.775557 3.464285 5.282576 4.726702 7.581349 7.631728 3.890650 2.165265 8.980389 9.020838 3.437452 1.094565 9.605006 2.180194 4.812432 5.597330 7.259941 7.368074 2.469853 9.678122 9.748015 4.351658 0.000000 4.931199 12.425947 6.838382 7.890118 3.974022 6.472038 5.435800 8.972606 8.385416 3.421616 3.442347 10.295973 9.782599 2.173741 2.186871 10.639978 1.094751 6.513256 5.919525 8.897914 7.827027 4.332311 11.143013 10.297231 2.515618 2.523750 0.000000 0.7174027 0.1457651 0.1216995 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= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 45553 LenC2= 7635 LenP2D= 24584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.45D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1550.49326671896 -1550.53976605552 -0.046499336565 -1550.67403869208 -0.134272636559 -1550.10980112138 0.564237570704 -1550.71356381508 -0.603762693705 -1550.77639568591 -0.062831870822 -1550.77775159704 -0.001355911137 -1550.77783306569 -0.000081468648 -1550.77786911785 -0.000036052154 -1550.77787322242 -0.000004104573 -1550.77801254831 -0.000139325888 -1550.77801289416 -0.000000345851 -1550.77801262937 0.000000264788 -1550.77801298036 -0.000000350992 -1550.77801298817 -0.000000007814 -1550.77801298876 -0.000000000583 -1550.77801298882 -0.000000000066 -1550.77801298888 -0.000000000056 -1550.77801298886 0.000000000019 -1550.77801299 19 1.546127125086e+03 -6.313396491783e+03 1.885516374513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.22221712e-01 3.02460291e-01 -1.37952631e+00 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 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.020117059 -0.036041699 0.004380052 -0.044740935 -0.002243228 -0.006290127 0.026462750 0.014784287 0.074369695 -0.002753165 0.000208296 -0.000374281 -0.024989228 0.001127056 0.001972398 0.031347637 0.003115675 0.003947658 -0.007938646 -0.005949940 -0.007794380 -0.002654407 0.009184801 -0.001472265 -0.001404644 -0.009578784 0.002129579 0.024580682 0.018299256 -0.001488185 0.010958738 0.014116526 -0.002155291 -0.005017886 0.012352920 -0.003381164 -0.004217603 -0.012850807 0.001506992 0.011533243 -0.007762272 0.002466789 0.005615969 0.012561640 -0.002231032 0.028703928 0.001604653 0.004159361 0.008957175 0.001091191 0.000724794 -0.028799130 -0.013848444 -0.065785995 -0.007482577 -0.001702451 -0.005669734 0.003456227 0.003678318 0.000110161 0.003746962 -0.003114816 0.001278718 -0.005753896 0.001877308 -0.000665962 -0.004525377 0.003309206 -0.001395652 -0.004271137 -0.003825060 -0.000075012 0.000710855 -0.005566042 0.001339031 0.002605405 0.005597654 -0.000519502 0.005986118 -0.000425246 0.000913357 0.074369695 0.016054356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1550.81337527186 -1550.81338193131 -0.000006659457 -1550.81338189835 0.000000032968 -1550.81338195091 -0.000000052562 -1550.81338196665 -0.000000015744 -1550.81338196971 -0.000000003055 -1550.81338196983 -0.000000000127 -1550.81338196981 0.000000000027 -1550.81338196987 -0.000000000066 -1550.81338197 9 1.544911863312e+03 -6.237148465582e+03 1.847902821578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722325 -100.713245 -14.032558 -9.989366 -9.981528 -9.971829 -9.966180 -9.957211 -9.950159 -9.948051 -9.938305 -9.937639 -9.935961 -9.935249 -9.934429 -9.933011 -9.932428 -9.931068 -9.201353 -9.192245 -7.026934 -7.017999 -7.013419 -7.013192 -7.004361 -7.003851 -0.856669 -0.832336 -0.825064 -0.790592 -0.778378 -0.757848 -0.717362 -0.706306 -0.689812 -0.669562 -0.624405 -0.584829 -0.570313 -0.554811 -0.553022 -0.505507 -0.486937 -0.459218 -0.447222 -0.436207 -0.430189 -0.418436 -0.408167 -0.403820 -0.401088 -0.384171 -0.381014 -0.369745 -0.350971 -0.349264 -0.346498 -0.336887 -0.335375 -0.317629 -0.307993 -0.306814 -0.303224 -0.289300 -0.286550 -0.278031 -0.254088 -0.253334 -0.242607 -0.213550 -0.124267 -0.064893 -0.064167 -0.054756 -0.036675 -0.036204 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97480 1.00989 1.08833 0.93475 1.79994 1.78742 1.80010 0.22745 0.22863 0.22793 0.88790 0.72671 0.88499 0.90198 0.68302 0.93117 0.74384 1.22402 0.97465 1.01030 1.08909 0.92826 1.78297 1.80227 1.80224 0.22879 0.22726 0.22787 0.67221 0.91821 0.91119 0.58217 0.94471 0.97456 1.16044 0.82960 0.95077 0.77974 0.82478 1.03726 0.84259 0.21354 0.16120 0.22519 1.17436 0.81385 0.75310 0.45521 0.88957 0.92189 0.78671 -0.12663 -0.26528 0.22811 1.17434 0.81386 0.75314 0.41213 0.90819 0.88897 0.81174 -0.13972 -0.31165 0.12701 1.17431 0.81389 0.75065 0.41741 0.92652 0.86005 0.83246 -0.13555 -0.08585 0.18036 1.17436 0.81382 0.74999 0.61099 0.91213 0.93098 0.76350 -0.01809 0.17573 0.22004 1.17438 0.81399 0.75270 0.57219 0.91208 0.94705 0.75299 0.02302 0.16984 0.23048 1.17437 0.81400 0.75150 0.56359 0.92687 0.92548 0.76242 0.11402 0.10510 0.23735 1.17452 0.81377 0.74278 0.75113 0.92222 0.77903 0.81699 0.10962 0.00383 0.22218 1.17438 0.81394 0.75502 0.57511 0.93289 0.90937 0.76761 0.02723 0.14063 0.21672 1.17438 0.81406 0.75289 0.53093 0.93451 0.91595 0.76797 0.08329 0.01744 0.22724 1.17438 0.81406 0.75258 0.53129 0.90781 0.94122 0.76832 -0.02265 0.12611 0.22763 1.17438 0.81406 0.75361 0.53068 0.90281 0.92356 0.79304 0.01108 0.13270 0.21335 1.17440 0.81410 0.75435 0.53640 0.92072 0.91321 0.77716 0.03446 0.11995 0.21989 1.17451 0.81397 0.75162 0.65149 0.76349 0.94665 0.81974 -0.04071 -0.01251 0.24809 1.17443 0.81413 0.75819 0.54061 0.94754 0.88573 0.76345 0.14543 -0.00531 0.19827 1.17460 0.81344 0.78523 0.38558 0.78104 0.93752 0.80556 0.27321 0.14891 0.20792 0.51190 0.25566 0.51246 0.22999 0.51576 0.24834 0.51276 0.23048 0.51081 0.22923 0.51115 0.22985 0.51110 0.22726 0.51417 0.24472 0.51408 0.24360 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 Cl Cl N C C C C C C C C C C C C C C C H H H H H H H H H -0.062844 -0.044587 -0.025120 0.369092 0.561993 0.265756 -0.333452 -0.348722 -0.374706 -0.336063 -0.312895 -0.218645 -0.220760 -0.249269 -0.264642 -0.116349 -0.222459 -0.313017 0.232442 0.257555 0.235892 0.256763 0.259964 0.259004 0.261641 0.241114 0.242313 0.00000 1.09846593e+00 -6.16660655e-01 -1.49086781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7920 -1.5674 -0.3789 3.2242 -105.7464 -122.1773 -123.7910 -1.1010 -0.0081 -2.2336 11.4919 -4.9391 -6.5528 -1.1010 -0.0081 -2.2336 270.4409 -9.6229 83.5470 9.9475 38.8748 27.4331 28.0959 8.2799 15.8449 7.1895 -8393.0515 -1834.2317 -355.7088 -58.5241 29.0245 76.6909 -288.3554 82.1054 -254.2224 -1599.1750 -1592.6667 -361.2279 -41.5419 36.5322 20.5663 0 -1550.813382 3.577E-9 1.396E-5 8.5439124,-3.6720757,-4.8718367,-0.8185376,-0.006004,-1.6606174 C01 [X(C15H9Cl2N1)] 1.0984659 -0.6166607 -0.1490868 @ -0.000004213 0.000009711 0.000006968 0.000023936 -0.000002753 0.000005859 -0.000004047 0.000039629 0.000000058 0.000033967 -0.000011103 0.000004406 0.000015367 0.000000236 -0.000026444 -0.000018091 -0.000001565 -0.000027365 -0.000001603 -0.000001557 0.000017862 -0.000036600 0.000010683 -0.000011108 -0.000012221 -0.000010055 0.000009784 -0.000021777 -0.000009738 -0.000001654 -0.000005590 0.000010657 0.000004887 0.000022284 0.000005377 0.000002083 0.000017713 0.000005081 0.000007744 0.000020198 0.000011786 0.000003445 0.000005448 0.000008086 -0.000007240 -0.000047277 -0.000025698 -0.000000765 -0.000005309 0.000005167 -0.000000385 0.000029117 -0.000027183 0.000007057 0.000003221 -0.000012555 0.000009220 -0.000003350 -0.000006390 -0.000003234 0.000002478 -0.000002668 -0.000000098 -0.000013586 0.000002011 0.000000150 -0.000006113 -0.000005396 -0.000000868 -0.000000329 -0.000009593 0.000005513 -0.000000695 0.000002060 -0.000000179 0.000003217 0.000007662 -0.000005973 0.000003851 0.000008111 0.000000278 265.0731999999999 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,18,4,5,6,16,10,2,1,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,18.1/rA:27ClClN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s1s5;s5;s8;s9;s10;s11;s2s12s13;s14s15;s3s6;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000145246 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H9Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.0731999999999 0 1 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,18,4,5,6,16,10,2,1,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,18.1/rA:27ClClN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s1s5;s5;s8;s9;s10;s11;s2s12s13;s14s15;s3s6;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22582.inp" -scrdir="/scratch/" chk=000145246-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 000145246 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000133 0.000036 0.102803 0.032791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.252444e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1293.5204026355 214 492 214 70 70 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 27 27 27 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 0 265.0731999999999 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,18,4,5,6,16,10,2,1,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,18.1/rA:27ClClN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s1s5;s5;s8;s9;s10;s11;s2s12s13;s14s15;s3s6;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.758716 0.000000 6.602953 7.591829 0.000000 5.157709 4.650769 3.518734 0.000000 2.846187 8.454602 3.980041 3.939096 0.000000 4.447996 6.145065 2.638040 1.494423 2.598719 0.000000 3.108923 6.991682 3.596748 2.523201 1.463155 1.384671 0.000000 6.531977 4.103965 3.522203 1.423399 5.113212 2.530820 3.786843 0.000000 4.861254 4.102761 4.881819 1.424348 4.448141 2.549328 3.008184 2.441131 0.000000 1.835785 9.259391 5.407821 5.001731 1.431711 3.841734 2.503666 6.282789 5.193984 0.000000 4.142484 9.333304 3.502478 4.688809 1.432013 3.202218 2.564241 5.629637 5.481542 2.423224 0.000000 7.446935 2.794296 4.858087 2.470974 6.376408 3.833755 4.977248 1.409928 2.827719 7.446677 6.997526 0.000000 6.021936 2.792442 5.922519 2.467865 5.850186 3.842985 4.406779 2.823274 1.408010 6.545133 6.875544 2.457157 0.000000 2.758099 10.659647 6.235702 6.336544 2.495893 5.079670 3.814442 7.571930 6.588702 1.404463 2.823653 8.785610 7.945487 0.000000 4.630320 10.722395 4.658170 6.085600 2.481451 4.603929 3.846002 7.030792 6.815329 2.796112 1.405922 8.401985 8.218825 2.443465 0.000000 7.210076 1.819947 5.895404 2.830829 6.666283 4.325127 5.206040 2.425496 2.428418 7.539560 7.515075 1.407240 1.409708 8.930114 8.906464 0.000000 4.088741 11.331856 5.921848 6.798720 2.879279 5.389824 4.341244 7.897412 7.297119 2.429716 2.447370 9.211088 8.695912 1.412863 1.414386 9.545282 0.000000 5.556583 6.873531 1.197568 2.477421 3.135656 1.441222 2.477934 2.848943 3.786775 4.552384 3.072142 4.251546 4.930979 5.560108 4.412335 5.098699 5.502389 0.000000 2.499014 6.648293 4.596304 2.662970 2.146205 2.098175 1.095506 4.043040 2.607897 2.616300 3.480752 5.015596 3.939842 4.020354 4.627247 4.954068 4.848974 3.428048 0.000000 7.044295 4.955746 2.822848 2.185865 5.239833 2.743667 4.095616 1.095231 3.439364 6.530461 5.486681 2.161458 3.918431 7.720400 6.848271 3.413141 7.858522 2.489037 4.590129 0.000000 3.980787 4.944234 5.332545 2.195021 4.033435 2.788231 2.729426 3.443553 1.094609 4.532698 5.228324 3.921511 2.152032 5.915908 6.464113 3.410278 6.762038 4.168867 2.037971 4.360779 0.000000 5.025862 9.031301 2.512175 4.410153 2.184125 2.942926 2.809280 5.127042 5.423868 3.422087 1.091474 6.528970 6.763576 3.914927 2.155424 7.218047 3.427122 2.346447 3.871886 4.813341 5.375682 0.000000 8.490092 2.929131 5.276175 3.461525 7.284070 4.709616 5.930409 2.179829 3.921240 8.413923 7.785772 1.093534 3.447059 9.725649 9.180302 2.177662 10.070342 4.882682 6.046828 2.492469 5.014903 7.216075 0.000000 6.181503 2.920966 6.939306 3.459486 6.460302 4.725768 5.073892 3.916720 2.178349 6.968265 7.594861 3.445101 1.093562 8.355527 8.886200 2.177539 9.229388 5.907514 4.423847 5.011829 2.479743 7.591599 4.346355 0.000000 2.844387 11.307417 7.309531 7.163064 3.476127 5.999920 4.671835 8.448277 7.257451 2.168189 3.916911 9.600857 8.561957 1.093368 3.441452 9.632370 2.185666 6.591040 4.678460 8.669884 6.485226 5.008248 10.573290 8.861144 0.000000 5.724811 11.424526 4.787472 6.775557 3.464286 5.282576 4.726703 7.581350 7.631728 3.890650 2.165265 8.980390 9.020839 3.437452 1.094565 9.605007 2.180194 4.812432 5.597330 7.259940 7.368075 2.469853 9.678123 9.748015 4.351658 0.000000 4.931199 12.425947 6.838382 7.890118 3.974022 6.472038 5.435801 8.972607 8.385416 3.421616 3.442346 10.295973 9.782599 2.173740 2.186871 10.639978 1.094751 6.513255 5.919525 8.897913 7.827027 4.332311 11.143013 10.297231 2.515618 2.523750 0.000000 C15H9Cl2N 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 0 265.0731999999999 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,18,4,5,6,16,10,2,1,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,18.1/rA:27ClClN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s1s5;s5;s8;s9;s10;s11;s2s12s13;s14s15;s3s6;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7174028 0.1457651 0.1216995 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= 45553 LenC2= 7635 LenP2D= 24584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.45D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 203 203 203 203 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1550.56460857727 -1550.58875925674 -0.024150679473 -1550.71495881727 -0.126199560536 -1550.16719996594 0.547758851332 -1550.75289191632 -0.585691950373 -1550.81176457989 -0.058872663571 -1550.81311867150 -0.001354091614 -1550.81319873737 -0.000080065868 -1550.81323280781 -0.000034070444 -1550.81324045652 -0.000007648709 -1550.81337581720 -0.000135360680 -1550.81337603488 -0.000000217682 -1550.81337586011 0.000000174768 -1550.81337610776 -0.000000247646 -1550.81337612854 -0.000000020779 -1550.81337613021 -0.000000001671 -1550.81337613032 -0.000000000111 -1550.81337613035 -0.000000000029 -1550.81337613035 0.000000000002 -1550.81337613 19 1.544912032378e+03 -6.237149048398e+03 1.847903237254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603889. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.20D-14 1.19D-09 XBig12= 1.40D+03 3.28D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.20D-14 1.19D-09 XBig12= 2.07D+02 4.12D+00. 81 vectors produced by pass 2 Test12= 1.20D-14 1.19D-09 XBig12= 1.91D+00 1.69D-01. 81 vectors produced by pass 3 Test12= 1.20D-14 1.19D-09 XBig12= 2.42D-03 6.05D-03. 73 vectors produced by pass 4 Test12= 1.20D-14 1.19D-09 XBig12= 5.61D-07 6.03D-05. 19 vectors produced by pass 5 Test12= 1.20D-14 1.19D-09 XBig12= 9.53D-11 7.24D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.19D-09 XBig12= 1.12D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.626 2.551 203.314 3.879 -5.053 72.075 726.912 -27.433 469.292 10.527 -15.567 109.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1674.200S 2017-07-21T19:41:44.000+02:00 -100.72231 -100.71324 -14.03256 -9.98937 -9.98152 -9.97183 -9.96618 -9.95721 -9.95015 -9.94805 -9.93830 -9.93764 -9.93595 -9.93524 -9.93442 -9.93301 -9.93242 -9.93107 -9.20134 -9.19224 -7.02693 -7.01799 -7.01341 -7.01318 -7.00435 -7.00384 -0.85667 -0.83234 -0.82506 -0.79059 -0.77838 -0.75785 -0.71736 -0.70630 -0.68981 -0.66956 -0.62440 -0.58483 -0.57031 -0.55481 -0.55302 -0.50551 -0.48694 -0.45922 -0.44722 -0.43620 -0.43019 -0.41843 -0.40817 -0.40381 -0.40109 -0.38417 -0.38101 -0.36974 -0.35097 -0.34926 -0.34650 -0.33689 -0.33537 -0.31763 -0.30799 -0.30681 -0.30322 -0.28930 -0.28655 -0.27803 -0.25408 -0.25333 -0.24260 -0.21355 -0.12427 -0.06489 -0.06417 -0.05475 -0.03668 -0.03620 -0.03101 -0.02237 0.04156 0.07591 0.07878 0.09143 0.09776 0.10357 0.10914 0.11529 0.12701 0.13472 0.14464 0.15549 0.15904 0.16931 0.17875 0.19284 0.20506 0.21445 0.21720 0.22474 0.23267 0.23993 0.25540 0.26404 0.26717 0.27447 0.28233 0.28406 0.29813 0.30695 0.31497 0.32179 0.32652 0.32828 0.33122 0.34123 0.34411 0.34803 0.36111 0.36424 0.36779 0.37133 0.37678 0.37827 0.38120 0.39590 0.39621 0.40134 0.40277 0.41582 0.42298 0.43051 0.43650 0.44861 0.46045 0.47462 0.48159 0.49237 0.50266 0.51227 0.52645 0.53629 0.55421 0.56299 0.58334 0.59402 0.60156 0.60729 0.61434 0.61893 0.63462 0.65595 0.67964 0.68169 0.68534 0.69259 0.70841 0.72263 0.73879 0.75787 0.77205 0.78749 0.82836 0.83652 0.87662 0.90679 0.91008 0.92525 0.95235 0.96601 0.97887 0.98407 1.02456 1.03745 1.04669 1.08561 1.09067 1.11042 1.12128 1.16044 1.18210 1.18340 1.23221 1.24201 1.29838 1.31769 1.36589 1.39630 1.43043 1.44945 5.86202 5.86504 5.89486 5.89686 5.89993 5.92023 8.79734 8.83421 22.22532 22.37599 22.46685 22.51966 22.54440 22.54679 22.56756 22.61761 22.63419 22.65142 22.67612 22.69095 22.73711 22.75663 22.76614 31.48680 217.69903 217.74097 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 Cl Cl N C C C C C C C C C C C C C C C H H H H H H H H H -0.062853 -0.044573 -0.025080 0.369147 0.562079 0.265780 -0.333454 -0.348738 -0.374737 -0.336011 -0.313068 -0.218642 -0.220718 -0.249296 -0.264636 -0.116402 -0.222460 -0.313072 0.232455 0.257547 0.235896 0.256787 0.259971 0.258990 0.261660 0.241114 0.242315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N C C C C C C C C C C C C C C C -0.062853 -0.044573 -0.025080 0.369147 0.562079 0.265780 -0.100999 -0.091191 -0.138841 -0.336011 -0.056281 0.041329 0.038272 0.012364 -0.023522 -0.116402 0.019854 -0.313072 0.00000 1.11648733e+00 -5.99352237e-01 5.94719088e-02 3.81625842e+02 2.55069155e+00 2.03314471e+02 3.87907713e+00 -5.05324116e+00 7.20750252e+01 -4.6124 -0.0014 -0.0013 -0.0008 0.1222 4.7974 15.1145 31.4117 49.2084 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0049 31.3681 49.2016 59.2910 96.0395 145.2705 147.2210 174.1016 191.6229 224.4099 260.5721 308.2480 332.5743 341.4943 372.7894 404.5889 407.0355 421.1966 448.1479 488.3003 524.8513 534.9025 589.7539 625.6760 653.2541 664.4095 707.1692 715.2648 728.0944 765.7469 768.5600 820.6820 829.9264 839.3990 871.7715 933.6504 955.2053 959.2269 968.3774 986.5320 995.3318 1002.6517 1011.9745 1047.0478 1078.8636 1122.8545 1128.3125 1175.8022 1199.7463 1217.7159 1260.4758 1293.3726 1307.8330 1340.1377 1366.8040 1395.4638 1407.6269 1428.7535 1456.9588 1482.7896 1559.6114 1573.6778 1588.0624 1601.2189 1602.8326 2154.6595 3141.8302 3144.8167 3146.7646 3148.2355 3161.7739 3173.0691 3176.3538 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