Gaussian 09 GINC-KIMIK2103 CBGUSER 000144396 EM64L-G09RevD.01 19-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 197.57679999999993 0 1 AuxInfo=1/0/N:7,8,12,14,11,13,4,9,10,6,5,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s4;s6;s1s6;s9;s9;s10;s11s13;s4;s7;s7;s7;s8;s8;s8;s3;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18447.inp" -scrdir="/scratch/" chk=000144396.chk nprocshared=8 mem=21GB #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 000144396 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 4 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 10 5 5 6 22 5 7 8 15 9 10 16 17 18 19 20 21 11 12 13 14 23 24 25 26 14 27 28 1.7282 1.2277 1.3921 1.4153 1.0178 1.5319 1.5272 1.5275 1.0972 1.3875 1.3872 1.0948 1.0952 1.0958 1.0951 1.0957 1.0958 1.3949 1.4946 1.3949 1.3949 1.0868 1.0949 1.0952 1.0956 1.3949 1.0871 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 5 7 7 8 2 2 3 3 3 9 4 4 4 16 16 17 4 4 4 19 19 20 6 6 11 1 1 6 9 9 14 9 9 9 24 24 25 10 10 14 11 11 13 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 6 22 22 7 8 15 8 15 15 3 4 4 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 11 12 12 6 13 13 14 23 23 24 25 26 25 26 26 14 27 27 13 28 28 127.6109 116.5661 113.6978 111.1999 110.0751 107.6243 110.3761 109.0881 108.3878 127.015 121.5648 111.419 118.8697 120.0523 121.0779 111.7702 110.8593 111.0839 107.3409 107.4306 108.1759 110.7759 111.0005 111.4742 107.6894 108.0056 107.7391 119.4624 121.8727 118.6649 122.1928 118.3419 119.4652 119.9946 120.9952 119.0101 110.3998 110.6327 111.854 109.3059 107.4862 107.0387 119.9975 120.9397 119.0628 120.0024 120.0029 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 22 22 5 5 22 22 7 7 8 8 15 15 5 5 5 8 8 8 15 15 15 5 5 5 7 7 7 15 15 15 3 3 10 10 3 3 9 9 6 6 12 12 6 6 6 11 11 11 1 1 6 6 9 9 23 23 10 10 27 27 3 3 3 3 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 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 5 5 5 5 6 6 6 6 5 5 5 5 5 5 7 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 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 4 2 4 9 10 9 10 2 3 2 3 2 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 12 11 12 1 13 1 13 14 23 14 23 24 25 26 24 25 26 14 27 14 27 13 28 13 28 11 28 11 28 0.4066 -179.997 -161.8566 17.7398 90.0045 -89.9947 -107.3073 72.6934 -121.6022 58.776 1.0381 -178.5837 118.9746 -60.6472 -64.2926 175.9956 55.6858 173.2408 53.5291 -66.7807 54.2538 -65.458 174.2322 177.6093 58.0221 -62.0916 -59.2667 -178.8539 61.0324 60.1455 -59.4417 -179.5554 -179.9898 -0.0596 0.0094 179.9396 0.046 -179.996 -179.9533 0.0048 -0.0138 179.9277 -179.9463 -0.0048 -65.6994 55.4276 174.6601 114.2314 -124.6417 -5.4092 179.9451 -0.0257 -0.0146 -179.9854 0.0041 179.9845 -179.9385 0.0418 0.0102 -179.9702 179.9815 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6272 LenP2D= 20835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.64D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00267 0.00384 0.00648 0.00906 0.01631 0.01775 0.01855 0.02151 0.02154 0.02156 0.02163 0.02171 0.02213 0.02272 0.02956 0.04232 0.04707 0.04913 0.05446 0.05543 0.05623 0.05675 0.05723 0.07253 0.07372 0.15053 0.15418 0.15673 0.15840 0.15975 0.15995 0.16002 0.16007 0.16012 0.16046 0.16095 0.16144 0.16305 0.16552 0.17470 0.19688 0.21954 0.23123 0.24265 0.24437 0.25130 0.25612 0.26600 0.28504 0.29119 0.29859 0.30515 0.33382 0.34042 0.34115 0.34155 0.34166 0.34185 0.34214 0.34224 0.34272 0.34328 0.34472 0.35174 0.35216 0.35311 0.38412 0.41751 0.42682 0.44753 0.45160 0.46461 0.46542 0.46918 0.50276 0.54380 0.86705 RFO step: Lambda=-1.89901329D-08. 1 2 3 0.00218361 0.00000213 0.00000000 0.00000123 0.00000011 0.00000011 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 A45 A46 A47 A48 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 3.47081 2.38923 2.64975 2.69929 1.93606 2.91020 2.93069 2.92738 2.09660 2.70164 2.68364 2.08896 2.08810 2.08641 2.08824 2.08828 2.08584 2.67986 2.85944 2.65059 2.66572 2.07047 2.08738 2.08973 2.08438 2.67025 2.06591 2.06877 2.20551 2.02318 2.01785 1.90265 1.90802 1.91543 1.93845 1.89600 1.90322 2.15186 2.13106 2.00025 2.13719 2.07787 2.06697 1.94945 1.92446 1.91463 1.88954 1.88929 1.89528 1.92532 1.94873 1.91493 1.89014 1.89724 1.88629 2.06380 2.12249 2.09625 2.07141 2.06223 2.14952 2.13058 2.06593 2.08648 1.93054 1.93968 1.93161 1.85899 1.90740 1.89375 2.06060 2.10159 2.12095 2.09368 2.10140 2.08799 -0.06828 3.07993 -2.90801 0.24021 0.96143 -2.23283 -2.48123 0.60769 -1.10983 2.02523 1.01213 -2.13600 3.09877 -0.04936 -1.07343 3.10796 1.02144 3.10639 1.00460 -1.08192 1.01325 -1.08854 3.10812 -3.09607 1.08445 -1.00640 -0.99588 -3.09855 1.09378 1.09295 -1.00971 -3.10056 3.14103 0.03818 0.05179 -3.05106 0.00843 -3.12670 3.09949 -0.03564 -0.03003 3.13308 3.07342 -0.04665 -1.32594 0.73524 2.84069 1.85511 -2.36690 -0.26146 -3.14020 0.01178 -0.00503 -3.13623 -0.01090 -3.13570 3.10893 -0.01588 0.02837 -3.12988 -3.12373 0.00120 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00009 -0.00005 0.00013 -0.00001 -0.00004 -0.00003 -0.00008 0.00008 -0.00002 0.00003 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00008 0.00003 0.00011 0.00005 -0.00010 -0.00007 0.00005 0.00004 0.00003 -0.00005 -0.00002 0.00007 0.00003 -0.00003 -0.00001 0.00007 0.00002 -0.00003 -0.00006 0.00003 -0.00003 -0.00001 -0.00006 0.00008 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00007 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00005 -0.00040 -0.00034 -0.00069 0.00004 -0.00012 0.00032 0.00016 0.00175 0.00210 0.00177 0.00212 0.00171 0.00206 -0.00066 -0.00063 -0.00059 -0.00059 -0.00057 -0.00053 -0.00069 -0.00067 -0.00062 -0.00038 -0.00036 -0.00035 -0.00035 -0.00034 -0.00032 -0.00025 -0.00024 -0.00023 -0.00013 -0.00009 0.00003 0.00007 0.00013 0.00012 -0.00003 -0.00003 -0.00001 -0.00002 -0.00005 -0.00005 0.00032 0.00037 0.00038 0.00036 0.00041 0.00042 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00007 0.00001 -0.00006 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00007 0.00003 -0.00007 0.00005 0.00000 -0.00008 -0.00001 0.00018 -0.00018 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00005 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00036 -0.00035 -0.00038 -0.00036 0.00033 0.00034 0.00033 0.00035 0.00093 0.00091 0.00105 0.00103 0.00092 0.00090 -0.00012 -0.00014 -0.00017 -0.00023 -0.00025 -0.00027 -0.00016 -0.00018 -0.00020 0.00024 0.00021 0.00019 0.00038 0.00034 0.00033 0.00036 0.00032 0.00031 -0.00012 -0.00012 -0.00014 -0.00014 0.00009 0.00007 0.00010 0.00008 0.00010 0.00008 0.00010 0.00008 0.00069 0.00071 0.00068 0.00068 0.00070 0.00068 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 -0.00006 -0.00004 -0.00005 -0.00016 -0.00005 0.00007 -0.00004 -0.00003 -0.00001 -0.00007 0.00005 -0.00001 0.00003 0.00005 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00008 0.00001 0.00014 0.00012 -0.00008 -0.00014 0.00009 0.00004 -0.00005 -0.00005 0.00016 -0.00011 0.00005 -0.00004 -0.00002 0.00005 0.00006 -0.00008 -0.00006 0.00003 0.00000 -0.00002 -0.00005 0.00008 0.00005 -0.00005 -0.00002 0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00006 -0.00003 0.00001 0.00010 -0.00002 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00041 -0.00075 -0.00072 -0.00105 0.00037 0.00022 0.00065 0.00051 0.00268 0.00301 0.00282 0.00316 0.00263 0.00297 -0.00078 -0.00078 -0.00076 -0.00082 -0.00082 -0.00080 -0.00084 -0.00084 -0.00083 -0.00014 -0.00016 -0.00016 0.00003 0.00001 0.00001 0.00010 0.00008 0.00008 -0.00025 -0.00021 -0.00011 -0.00007 0.00021 0.00019 0.00007 0.00005 0.00009 0.00007 0.00005 0.00003 0.00100 0.00107 0.00106 0.00104 0.00111 0.00110 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00007 -0.00003 -0.00004 3.47065 2.38919 2.64983 2.69925 1.93602 2.91019 2.93062 2.92743 2.09659 2.70167 2.68370 2.08896 2.08813 2.08638 2.08822 2.08828 2.08586 2.67985 2.85943 2.65060 2.66571 2.07047 2.08738 2.08974 2.08437 2.67023 2.06592 2.06877 2.20542 2.02319 2.01799 1.90277 1.90794 1.91530 1.93854 1.89604 1.90317 2.15181 2.13122 2.00014 2.13723 2.07783 2.06695 1.94949 1.92452 1.91456 1.88948 1.88932 1.89527 1.92530 1.94867 1.91502 1.89020 1.89719 1.88628 2.06380 2.12245 2.09627 2.07140 2.06226 2.14950 2.13059 2.06590 2.08650 1.93049 1.93965 1.93162 1.85909 1.90737 1.89375 2.06063 2.10154 2.12096 2.09367 2.10141 2.08798 -0.06870 3.07919 -2.90872 0.23916 0.96180 -2.23260 -2.48058 0.60820 -1.10715 2.02824 1.01495 -2.13284 3.10141 -0.04639 -1.07421 3.10719 1.02068 3.10557 1.00378 -1.08273 1.01241 -1.08938 3.10729 -3.09621 1.08430 -1.00656 -0.99586 -3.09854 1.09379 1.09306 -1.00962 -3.10048 3.14078 0.03796 0.05168 -3.05113 0.00865 -3.12651 3.09956 -0.03559 -0.02995 3.13315 3.07347 -0.04662 -1.32493 0.73631 2.84175 1.85615 -2.36579 -0.26035 -3.14019 0.01177 -0.00500 -3.13623 -0.01091 -3.13570 3.10894 -0.01585 0.02832 -3.12994 -3.12376 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.006916 0.002184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.551340e-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 3 3 4 4 4 4 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 10 5 5 6 22 5 7 8 15 9 10 16 17 18 19 20 21 11 12 13 14 23 24 25 26 14 27 28 1.8367 1.2643 1.4022 1.4284 1.0245 1.54 1.5509 1.5491 1.1095 1.4296 1.4201 1.1054 1.105 1.1041 1.1051 1.1051 1.1038 1.4181 1.5131 1.4026 1.4106 1.0956 1.1046 1.1058 1.103 1.413 1.0932 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 5 5 5 7 7 8 2 2 3 3 3 9 4 4 4 16 16 17 4 4 4 19 19 20 6 6 11 1 1 6 9 9 14 9 9 9 24 24 25 10 10 14 11 11 13 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 6 22 22 7 8 15 8 15 15 3 4 4 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 11 12 12 6 13 13 14 23 23 24 25 26 25 26 26 14 27 27 13 28 28 126.3662 115.9196 115.6144 109.0138 109.3213 109.7462 111.065 108.6326 109.0464 123.2926 122.1006 114.6057 122.4517 119.0533 118.4284 111.695 110.2635 109.7004 108.2625 108.2482 108.5913 110.3124 111.6539 109.7176 108.2973 108.7037 108.0766 118.2468 121.6097 120.1062 118.683 118.1574 123.1587 122.0732 118.369 119.5464 110.6119 111.1354 110.6731 106.5124 109.2859 108.5039 118.0637 120.4122 121.5213 119.9592 120.4011 119.6328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 22 22 5 5 22 22 7 7 8 8 15 15 5 5 5 8 8 8 15 15 15 5 5 5 7 7 7 15 15 15 3 3 10 10 3 3 9 9 6 6 12 12 6 6 6 11 11 11 1 1 6 6 9 9 23 23 10 10 27 3 3 3 3 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 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 5 5 5 5 6 6 6 6 5 5 5 5 5 5 7 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 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 4 2 4 9 10 9 10 2 3 2 3 2 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 12 11 12 1 13 1 13 14 23 14 23 24 25 26 24 25 26 14 27 14 27 13 28 13 28 11 28 11 -3.9123 176.4673 -166.6165 13.7631 55.0861 -127.9316 -142.164 34.8183 -63.5885 116.037 57.9908 -122.3838 177.5466 -2.8279 -61.5031 178.0732 58.5241 177.9831 57.5593 -61.9897 58.0549 -62.3688 178.0822 -177.3918 62.1345 -57.6626 -57.0599 -177.5336 62.6692 62.6217 -57.852 -177.6492 179.9677 2.1874 2.9673 -174.8129 0.4832 -179.1467 177.5876 -2.0423 -1.7208 179.5123 176.094 -2.6729 -75.9705 42.126 162.7593 106.2899 -135.6136 -14.9803 -179.9201 0.6752 -0.2884 -179.693 -0.6244 -179.6626 178.1284 -0.9097 1.6257 -179.3288 -178.9766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.57679999999993 AuxInfo=1/0/N:7,8,12,14,11,13,4,9,10,6,5,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s4;s6;s1s6;s9;s9;s10;s11s13;s4;s7;s7;s7;s8;s8;s8;s3;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.997932 0.000000 3.026064 2.345808 0.000000 4.588588 2.413031 2.417007 0.000000 3.648207 1.227690 1.392065 1.531860 0.000000 2.732354 2.998217 1.415269 3.796531 2.519043 0.000000 5.588054 3.481099 2.918021 1.527234 2.524100 4.243239 0.000000 5.604136 2.726753 3.745924 1.527494 2.507226 5.016071 2.508025 0.000000 4.021592 3.678362 2.413392 4.620002 3.362375 1.387526 4.734060 5.778293 0.000000 1.728235 3.686607 2.427707 4.639917 3.378834 1.387221 5.338117 5.783251 2.415946 0.000000 4.517604 4.773812 3.690815 5.967877 4.633868 2.403086 6.128044 7.083829 1.394883 2.789815 0.000000 5.249390 3.890184 2.860203 4.506499 3.523920 2.519750 4.210457 5.578742 1.494603 3.795655 2.485887 0.000000 2.687285 4.780313 3.700189 5.983353 4.645900 2.402886 6.605866 7.087968 2.789742 1.394916 2.416080 4.284082 0.000000 3.991531 5.239243 4.189901 6.545479 5.158672 2.774682 6.940154 7.655437 2.415968 2.416025 1.394911 3.773511 1.394904 0.000000 4.215529 3.087279 2.659484 1.097241 2.137371 4.017851 2.152300 2.143496 5.052206 4.616743 6.349316 5.158486 6.008603 6.752971 0.000000 5.321605 3.953383 2.668656 2.184289 2.828412 3.880074 1.094751 3.471611 4.331272 4.974524 5.689278 3.862765 6.193030 6.493412 2.476032 0.000000 6.419114 4.373524 3.940866 2.173231 3.479891 5.295444 1.095160 2.711710 5.813731 6.331881 7.205389 5.241485 7.629626 8.007696 2.534011 1.764242 0.000000 6.124913 3.454336 3.225914 2.176526 2.750687 4.376959 1.095794 2.821332 4.577512 5.614208 5.944733 3.771522 6.775432 6.914924 3.070786 1.765769 1.774493 0.000000 6.388102 3.814785 4.573323 2.172356 3.467607 5.918489 2.755171 1.095084 6.691278 6.683953 8.031662 6.409326 8.025637 8.621260 2.487564 3.735893 2.502773 3.192813 0.000000 5.319729 2.661037 4.035802 2.175631 2.745978 5.178893 3.469335 1.095689 6.075204 5.718154 7.289585 6.102931 6.994905 7.690779 2.486670 4.325169 3.729011 3.820786 1.768877 0.000000 6.204725 2.710290 4.080356 2.181629 2.785833 5.232408 2.780102 1.095792 5.767129 6.131700 7.044957 5.374395 7.346518 7.745135 3.069525 3.814234 3.056420 2.650556 1.772518 1.770008 0.000000 3.122346 3.189838 1.017821 2.486265 2.059403 2.048621 2.780099 3.975373 3.039774 2.826691 4.264672 3.424079 4.115432 4.694175 2.392038 2.256875 3.668288 3.357099 4.612934 4.340446 4.488289 0.000000 5.604034 5.539652 4.575598 6.743931 5.451494 3.395885 6.744930 7.816855 2.165204 3.876481 1.086783 2.698347 3.394169 2.144121 7.216826 6.303472 7.808508 6.422518 8.756204 8.091949 7.663770 5.145218 0.000000 5.479410 3.257279 2.918209 4.099669 3.122109 2.872767 3.895483 4.931977 2.138577 4.169331 3.171917 1.094913 4.782475 4.382969 4.923249 3.840907 4.917755 3.279979 5.802784 5.454348 4.565662 3.652611 3.396092 0.000000 5.407523 4.223266 2.785031 4.217762 3.559440 2.810181 3.629448 5.424435 2.141721 4.129177 3.236577 1.095220 4.789434 4.432967 4.791154 3.088331 4.584429 3.287369 6.117411 6.080599 5.324206 3.042766 3.499463 1.786410 0.000000 6.144474 4.861556 3.939458 5.563207 4.596506 3.428117 5.155304 6.579726 2.157122 4.571923 2.582001 1.095573 4.787141 3.974745 6.239491 4.781560 6.138490 4.607815 7.396581 7.123509 6.282542 4.463783 2.328401 1.766350 1.761524 0.000000 2.836033 5.549568 4.588708 6.767813 5.469401 3.395552 7.501086 7.823213 3.876697 2.164882 3.394794 5.370882 1.087060 2.144911 6.679639 7.094390 8.491961 7.743523 8.746045 7.617046 8.149736 4.924763 4.280116 5.850491 5.858518 5.848826 0.000000 4.841289 6.234275 5.275912 7.626467 6.223837 3.860698 8.010242 8.711338 3.400160 3.400154 2.154121 4.639095 2.154027 1.086015 7.831063 7.547786 9.079595 7.951499 9.690143 8.717317 8.771632 5.762866 2.465038 5.262334 5.333476 4.645034 2.465903 0.000000 0.9280296 0.4257239 0.3278701 -9.95083 -9.92347 -9.91495 -9.91427 -9.90828 -9.90777 -9.89278 -9.88965 -9.87270 -9.19470 -7.02011 -7.00668 -7.00592 -0.96333 -0.87437 -0.82265 -0.78259 -0.73308 -0.71037 -0.67851 -0.63491 -0.61829 -0.59234 -0.54979 -0.54069 -0.52349 -0.48768 -0.45233 -0.44689 -0.43419 -0.40846 -0.40002 -0.38823 -0.38091 -0.37729 -0.35993 -0.35671 -0.35125 -0.34041 -0.33757 -0.33002 -0.31835 -0.31112 -0.29761 -0.29663 -0.29440 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31.54029 41.56649 217.79254 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71387 -18.73329 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22404 0.97446 1.00966 1.08934 0.91762 1.80079 1.78632 1.80166 0.22709 0.22813 0.22753 0.90292 0.72032 0.90819 0.88799 0.59635 0.94561 1.13246 0.85922 0.97379 0.83734 1.32401 1.01605 1.06340 0.42214 0.36685 0.19995 1.15909 0.83111 0.81551 0.74714 0.95929 1.20346 0.97938 0.09426 0.50305 0.17082 1.17426 0.81408 0.72632 0.56083 0.86444 0.89131 0.89430 0.09461 0.08758 0.10966 1.17454 0.81404 0.79096 0.24433 0.89680 0.72560 0.86781 0.09786 0.15784 0.04461 1.17425 0.81387 0.75709 0.27671 0.82619 0.94140 0.85794 -0.03527 -0.17462 0.18526 1.17423 0.81431 0.72768 0.67163 0.92785 0.88324 0.90986 0.22071 0.14440 0.20514 1.17422 0.81431 0.72675 0.68381 0.88356 0.93602 0.90258 0.16947 0.25030 0.15101 1.17436 0.81383 0.76403 0.34490 0.92781 0.91231 0.76628 -0.11725 -0.15781 0.17473 1.17434 0.81380 0.74744 0.67137 0.94274 0.82445 0.84186 0.08819 -0.03379 0.25380 1.17435 0.81402 0.75333 0.53332 0.91879 0.93954 0.77932 0.08554 0.20011 0.24210 1.17414 0.81428 0.72434 0.72253 0.93251 0.88645 0.93702 0.22001 0.16858 0.22908 1.17434 0.81406 0.75233 0.50931 0.90470 0.94609 0.78699 0.01384 0.12458 0.21512 1.17439 0.81411 0.75770 0.51266 0.94332 0.91838 0.76173 0.15000 -0.04301 0.22898 0.51875 0.25625 0.51787 0.28106 0.51400 0.26322 0.51323 0.25876 0.51570 0.27801 0.51268 0.24949 0.51165 0.26240 0.49774 0.19399 0.52006 0.23351 0.51080 0.22819 0.51170 0.25981 0.51512 0.25715 0.51563 0.22936 0.51948 0.24221 0.8819 -1.8532 -3.3195 3.9027 -79.5273 -87.6592 -95.5173 -0.8995 7.0996 -1.9637 8.0406 -0.0912 -7.9494 -0.8995 7.0996 -1.9637 37.6742 -51.3562 1.0914 10.9731 -11.6581 5.5571 2.3679 -14.8542 9.7314 1.9594 -2860.7054 -1214.6415 -357.8702 -42.4404 54.9991 -74.8915 16.9095 7.2234 19.2485 -687.7878 -604.1622 -268.9453 -3.6212 1.1143 -14.6815 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 0 197.57679999999993 AuxInfo=1/0/N:7,8,12,14,11,13,4,9,10,6,5,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s4;s6;s1s6;s9;s9;s10;s11s13;s4;s7;s7;s7;s8;s8;s8;s3;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871075 0.000000 3.017215 2.347535 0.000000 4.792054 2.457550 2.477092 0.000000 4.100787 1.264328 1.402189 1.540013 0.000000 2.809606 2.945603 1.428401 3.853901 2.526195 0.000000 6.174996 3.046767 3.511174 1.550853 2.516545 4.797781 0.000000 5.275068 3.007797 3.564989 1.549104 2.519923 4.810354 2.555750 0.000000 4.137483 3.190514 2.505146 4.660068 3.214571 1.429645 5.263307 5.692254 0.000000 1.836672 4.108341 2.455047 4.810457 3.638497 1.420123 5.961792 5.559185 2.448203 0.000000 4.614176 4.422028 3.774420 6.031634 4.559761 2.444174 6.678313 6.974054 1.418123 2.777618 0.000000 5.373278 2.957599 2.990735 4.504068 3.199374 2.569275 4.655262 5.654428 1.513149 3.850831 2.540356 0.000000 2.787847 5.146142 3.764311 6.159003 4.886537 2.482560 7.247055 6.878421 2.869431 1.402629 2.444871 4.380254 0.000000 4.101726 5.259266 4.271843 6.671336 5.250630 2.844744 7.547122 7.491450 2.474970 2.414307 1.410639 3.850590 1.413035 0.000000 4.392488 3.341176 2.509949 1.109473 2.181074 3.930240 2.176132 2.179997 4.924387 4.698668 6.260327 4.946092 6.092025 6.759454 0.000000 6.245247 3.394573 3.458086 2.212374 2.793829 4.638805 1.105431 3.527623 4.955885 5.868336 6.358226 4.218320 7.095763 7.298259 2.524284 0.000000 6.851774 4.060210 4.419669 2.193883 3.484511 5.773477 1.104975 2.785383 6.328250 6.853666 7.745419 5.742061 8.182878 8.567682 2.530613 1.791227 0.000000 6.735665 2.778153 3.957257 2.185989 2.738509 5.086137 1.104078 2.812183 5.341651 6.330557 6.716167 4.562864 7.534141 7.689109 3.091471 1.790339 1.793838 0.000000 6.058569 4.028894 4.464954 2.193024 3.487062 5.786168 2.781742 1.105051 6.690159 6.509959 8.002932 6.577598 7.861517 8.520846 2.537755 3.797513 2.553929 3.142428 0.000000 4.616278 3.340088 3.553842 2.210037 2.802639 4.664753 3.527190 1.105072 5.717134 5.147926 6.886992 5.961905 6.438323 7.203601 2.527032 4.390505 3.797672 3.835253 1.791392 0.000000 5.891494 2.727877 3.999761 2.184450 2.736084 5.090266 2.817499 1.103781 5.767307 5.934283 7.009061 5.595947 7.161724 7.623797 3.093819 3.837748 3.156644 2.623390 1.794923 1.787867 0.000000 2.633711 3.214463 1.024517 2.551370 2.066796 2.086929 3.694508 3.622084 3.321242 2.658950 4.483463 3.878521 4.034988 4.777821 2.133982 3.631980 4.420140 4.372009 4.363892 3.504700 4.303865 0.000000 5.709615 4.992956 4.662731 6.774075 5.297040 3.432728 7.242144 7.743560 2.165188 3.873162 1.095644 2.720189 3.434703 2.171326 7.085042 6.858049 8.330781 7.169106 8.770587 7.747424 7.679490 5.429118 0.000000 5.719240 2.276890 3.176883 4.220631 2.917753 2.995087 4.313166 5.173497 2.164844 4.308399 3.180427 1.104596 4.920638 4.446775 4.887417 4.085369 5.411553 3.989752 6.117518 5.547086 4.922400 4.160326 3.326929 0.000000 5.423005 3.081548 2.776728 4.019405 2.987620 2.786660 3.980812 5.357487 2.172369 4.132884 3.355421 1.105838 4.874082 4.550910 4.345458 3.357740 5.015034 4.053616 6.164704 5.779062 5.437238 3.501880 3.631760 1.771262 0.000000 6.238603 3.966763 4.049256 5.562831 4.294866 3.461193 5.571387 6.724724 2.164413 4.592312 2.637501 1.103006 4.853565 4.035266 5.994676 5.036224 6.639292 5.412690 7.632112 7.056318 6.615203 4.891872 2.370632 1.800436 1.792684 0.000000 2.902729 6.080749 4.626385 6.947959 5.767788 3.465861 8.131848 7.559996 3.962470 2.171406 3.445379 5.472968 1.093234 2.192510 6.792401 8.020413 9.017663 8.468179 8.509461 6.996930 7.896762 4.739563 4.350525 5.999477 5.940525 5.925426 0.000000 4.961466 6.262987 5.366534 7.759843 6.325394 3.939444 8.620015 8.549654 3.462733 3.409807 2.179758 4.718981 2.173670 1.094745 7.851831 8.353236 9.649650 8.728007 9.588983 8.232807 8.647240 5.854162 2.504989 5.309037 5.475632 4.712682 2.525957 0.000000 0.8892361 0.4125100 0.3039466 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6234 LenP2D= 20618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.07D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1016.41393139907 -1016.36614561672 0.047785782347 -1016.63497071734 -0.268825100617 -1016.60978473748 0.025185979859 -1016.76154419701 -0.151759459530 -1016.78203890335 -0.020494706340 -1016.78332399179 -0.001285088445 -1016.78351471477 -0.000190722978 -1016.78352929117 -0.000014576399 -1016.78353069351 -0.000001402346 -1016.78366062307 -0.000129929551 -1016.78366094129 -0.000000318224 -1016.78366080606 0.000000135235 -1016.78366104023 -0.000000234179 -1016.78366104203 -0.000000001797 -1016.78366104218 -0.000000000149 -1016.78366104225 -0.000000000068 -1016.78366104227 -0.000000000022 -1016.78366104 18 1.013587259662e+03 -4.377046901795e+03 1.352906628940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.46979456e-01 -7.29108500e-01 -1.30599792e+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 28 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019379112 0.034656405 -0.007718291 0.017130701 -0.001499304 0.045516963 -0.002788496 0.005127625 -0.008245762 -0.007301718 0.000596396 0.004452096 -0.013701326 0.000101371 -0.039116551 -0.019818035 0.004425687 0.003872215 0.001196018 -0.004500646 -0.006887048 -0.003044636 0.005016518 0.002476211 0.009769513 -0.023841413 0.005125842 0.027075932 -0.014669962 0.006910944 0.010908258 -0.002617274 0.002288591 -0.004343500 -0.004902801 -0.001314088 0.012484062 0.009894626 0.000628222 0.007758265 -0.000546600 0.001712754 -0.000194526 0.006336961 -0.006395010 0.004074389 -0.002582349 -0.005875399 -0.006077981 -0.000019957 -0.001914679 -0.000290519 -0.004738852 0.004047498 -0.005692552 -0.000108791 -0.004537552 0.001068184 0.003186739 0.004093200 0.001367485 -0.003563898 0.003497506 -0.006823148 -0.001842280 -0.004402548 0.000081478 -0.006069763 0.000595487 -0.007341908 -0.000985000 0.002290684 -0.007286282 -0.001057006 -0.003308016 0.004368095 -0.002520742 0.001364684 0.000694510 0.005846983 -0.000377470 0.006106850 0.000877329 0.001219516 0.045516963 0.010506988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.80548117628 -1016.80554597206 -0.000064795782 -1016.80548645328 0.000059518780 -1016.80548418037 0.000002272912 -1016.80548713031 -0.000002949940 -1016.80548709280 0.000000037508 -1016.80548717527 -0.000000082464 -1016.80548718276 -0.000000007491 -1016.80548718284 -0.000000000079 -1016.80548718288 -0.000000000047 -1016.80548718 10 1.012650143114e+03 -4.338813130340e+03 1.334323412761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714176 -18.738329 -14.043738 -10.004790 -9.973498 -9.965654 -9.931185 -9.922786 -9.921907 -9.918892 -9.913236 -9.890563 -9.887450 -9.886973 -9.193132 -7.018658 -7.005344 -7.004926 -0.952634 -0.868888 -0.805292 -0.769404 -0.730416 -0.704905 -0.676712 -0.630093 -0.619427 -0.591795 -0.551587 -0.539775 -0.515154 -0.487880 -0.451647 -0.438071 -0.433241 -0.400330 -0.391925 -0.389050 -0.381184 -0.378601 -0.357786 -0.352802 -0.346705 -0.341258 -0.330384 -0.326509 -0.319684 -0.314822 -0.299875 -0.299314 -0.290821 -0.281670 -0.259058 -0.223912 -0.213039 -0.205129 -0.056643 -0.046356 -0.028133 -0.020437 0.054667 0.079969 0.095296 0.104167 0.112247 0.115132 0.123270 0.130210 0.136833 0.141512 0.143026 0.158571 0.164081 0.167647 0.173683 0.177920 0.187188 0.187696 0.196366 0.215988 0.216678 0.228897 0.240222 0.241631 0.250775 0.270364 0.277528 0.285941 0.290442 0.303163 0.306503 0.329624 0.330481 0.336717 0.345258 0.351032 0.354074 0.365223 0.368997 0.383701 0.384792 0.391516 0.401455 0.406675 0.409504 0.421248 0.432933 0.444388 0.449123 0.475073 0.484553 0.491536 0.498648 0.528440 0.546601 0.563585 0.585312 0.605575 0.612968 0.625586 0.660367 0.663948 0.688437 0.697156 0.735648 0.741598 0.767013 0.789842 0.798062 0.849587 0.858421 0.891440 0.907201 0.915907 0.938290 0.952439 0.965720 1.003926 1.012815 1.027331 1.054093 1.063782 1.086235 1.098963 1.121719 1.136707 1.146062 1.158081 1.171491 1.184060 1.195965 1.241221 1.254265 1.315280 1.336674 1.421726 1.497261 1.746456 5.870618 5.902074 5.910099 8.813642 22.281508 22.429068 22.538461 22.572080 22.577797 22.618465 22.631389 22.651507 22.660778 22.669876 22.772908 31.507998 41.579697 217.716845 137.016897 29.116957 22.044844 15.957432 15.955343 15.955624 15.955684 15.954788 15.958372 15.955887 15.954891 15.957158 15.957113 15.955280 21.398202 20.479562 20.497125 20.497679 2.447489 2.064277 2.116870 2.140730 1.439238 1.670901 1.913520 1.534498 1.352593 1.573123 1.608802 1.498972 1.607305 1.408719 1.233379 1.300113 1.470808 1.533626 1.196063 1.213462 1.255414 1.277622 1.875302 1.250756 1.186345 1.091104 1.338307 1.387600 1.526384 1.390052 1.396483 1.200413 1.712669 2.305050 1.794185 1.420740 1.845814 2.177505 1.684727 1.502694 2.681746 2.045603 1.342189 1.573553 1.337513 1.305414 1.162552 1.071738 1.229311 1.178111 1.329560 1.190973 1.069320 1.444219 1.195383 1.290450 1.050322 1.170860 1.389833 1.037689 1.419792 1.271667 1.292148 1.262561 1.370857 1.357270 1.353338 1.295705 1.387971 1.378170 1.551317 1.846386 1.745126 1.960177 1.409629 1.567538 1.474297 1.602979 1.606883 2.122150 1.734135 1.982211 2.091600 1.734138 1.992982 2.193948 2.316806 1.897920 2.649032 2.211645 1.872045 1.969966 2.031587 2.084219 2.572800 2.114710 2.372836 1.945827 2.246626 2.727456 2.710445 2.338711 2.111895 2.966914 2.884202 2.401068 2.473884 2.661901 2.462581 2.578152 2.777133 2.857604 2.762394 2.959599 2.948937 2.996817 3.081424 2.953063 3.074297 2.994694 2.953751 3.093352 2.684700 2.739322 2.671471 2.606582 2.724376 2.848526 2.682570 2.828592 2.880638 2.862038 2.913570 2.646717 2.736735 2.739506 2.799662 2.958404 3.885782 5.223410 16.517693 16.578766 16.515536 34.867430 57.409212 57.406558 57.407655 57.408551 57.405809 57.397177 57.401708 57.379786 57.393558 57.387207 57.382989 80.072278 105.843231 561.940699 1.012650143114D+03 PT2485.700S 2017-07-19T02:50:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H 0.008169 -0.195202 -0.463113 -0.217403 0.185611 0.377199 -0.679041 -0.692042 0.396807 -0.324217 -0.440421 -0.808946 -0.241351 -0.218254 0.225000 0.201074 0.222787 0.228010 0.206289 0.237831 0.225946 0.308275 0.246432 0.261017 0.228491 0.227735 0.255010 0.238308 0.00000 -9.96565 -9.93118 -9.92279 -9.92191 -9.91889 -9.91324 -9.89056 -9.88745 -9.88697 -9.19313 -7.01866 -7.00534 -7.00493 -0.95263 -0.86889 -0.80529 -0.76940 -0.73042 -0.70491 -0.67671 -0.63009 -0.61943 -0.59179 -0.55159 -0.53978 -0.51515 -0.48788 -0.45165 -0.43807 -0.43324 -0.40033 -0.39193 -0.38905 -0.38118 -0.37860 -0.35779 -0.35280 -0.34670 -0.34126 -0.33038 -0.32651 -0.31968 -0.31482 -0.29987 -0.29931 -0.29082 -0.28167 -0.25906 -0.22391 -0.21304 -0.20513 -0.05664 -0.04636 -0.02813 -0.02044 0.05467 0.07997 0.09530 0.10417 0.11225 0.11513 0.12327 0.13021 0.13683 0.14151 0.14303 0.15857 0.16408 0.16765 0.17368 0.17792 0.18719 0.18770 0.19637 0.21599 0.21668 0.22890 0.24022 0.24163 0.25078 0.27036 0.27753 0.28594 0.29044 0.30316 0.30650 0.32962 0.33048 0.33672 0.34526 0.35103 0.35407 0.36522 0.36900 0.38370 0.38479 0.39152 0.40146 0.40667 0.40950 0.42125 0.43293 0.44439 0.44912 0.47507 0.48455 0.49154 0.49865 0.52844 0.54660 0.56358 0.58531 0.60558 0.61297 0.62559 0.66037 0.66395 0.68844 0.69716 0.73565 0.74160 0.76701 0.78984 0.79806 0.84959 0.85842 0.89144 0.90720 0.91591 0.93829 0.95244 0.96572 1.00393 1.01281 1.02733 1.05409 1.06378 1.08623 1.09896 1.12172 1.13671 1.14606 1.15808 1.17149 1.18406 1.19597 1.24122 1.25426 1.31528 1.33667 1.42173 1.49726 1.74646 5.87062 5.90207 5.91010 8.81364 22.28151 22.42907 22.53846 22.57208 22.57780 22.61847 22.63139 22.65151 22.66078 22.66988 22.77291 31.50800 41.57970 217.71684 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 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0.39546 0.26394 -0.76175 -0.93211 0.12695 -0.09544 -0.22408 -0.26905 -0.04649 0.18379 0.01321 0.26666 -0.34567 0.43016 0.43475 -1.72228 0.72550 0.72138 -2.27343 1.35385 0.25096 0.53998 -0.31586 -0.43691 -1.81539 -0.67143 0.06308 0.14730 -0.26038 -0.10830 -0.18678 -0.51940 0.16799 -0.26558 0.70251 0.46049 0.39442 -0.34760 -0.17297 0.34720 -0.86427 -0.15076 0.19926 -1.02271 -0.02589 -1.04196 -0.18085 -1.91163 1.20165 1.83953 -1.43669 1.44636 -0.22739 -0.06227 -0.71594 0.20205 2.67117 -1.36403 -0.07530 -0.00456 -0.07329 0.00784 -0.14127 -0.06133 0.01018 -0.13550 -0.02900 0.00772 0.00531 -0.02325 0.02904 0.07520 0.00707 0.04058 -0.04668 -0.01180 -0.03174 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97465 1.01027 1.08626 0.93186 1.79960 1.78634 1.80156 0.22763 0.22868 0.22793 0.88222 0.71320 0.90238 0.90466 0.65973 0.96667 1.13251 0.85918 0.97254 0.85966 1.31700 1.03568 1.02922 0.43932 0.33077 0.26850 1.15917 0.83107 0.82267 0.75569 0.95360 1.09431 1.06424 0.11975 0.36125 0.31383 1.17433 0.81412 0.72462 0.59341 0.85441 0.87897 0.88583 0.08305 0.08644 0.11297 1.17460 0.81400 0.79151 0.27831 0.88801 0.76648 0.80552 0.07683 0.10049 0.07973 1.17433 0.81396 0.75659 0.32897 0.81562 0.92692 0.84011 -0.04637 -0.22482 0.17450 1.17426 0.81434 0.72630 0.69214 0.90309 0.87299 0.92530 0.20502 0.14607 0.22522 1.17426 0.81435 0.72600 0.69234 0.89433 0.91409 0.89492 0.19161 0.21381 0.16878 1.17443 0.81391 0.76122 0.38780 0.90484 0.89380 0.76849 -0.08373 -0.15809 0.16818 1.17449 0.81384 0.74325 0.71426 0.91908 0.76538 0.84984 0.09327 -0.03558 0.26271 1.17439 0.81407 0.75355 0.54135 0.90224 0.93479 0.77664 0.07956 0.18410 0.24061 1.17417 0.81428 0.72217 0.74053 0.93175 0.86891 0.93943 0.21334 0.17170 0.23937 1.17437 0.81411 0.75297 0.52453 0.89146 0.94318 0.78741 0.02859 0.11901 0.21426 1.17441 0.81416 0.75575 0.52480 0.93063 0.90459 0.77159 0.15194 -0.03455 0.23415 0.51830 0.27838 0.51118 0.27345 0.51053 0.27184 0.50749 0.24894 0.51063 0.27441 0.51084 0.26836 0.50713 0.24723 0.49045 0.20350 0.51552 0.24769 0.49987 0.20623 0.50785 0.27023 0.51209 0.26939 0.51124 0.23150 0.51474 0.25122 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.071490 -0.244377 -0.475585 -0.208150 0.224511 0.440195 -0.684735 -0.684477 0.369160 -0.300539 -0.401295 -0.815654 -0.249874 -0.227464 0.203317 0.215371 0.217624 0.243574 0.214962 0.220809 0.245640 0.306047 0.236791 0.293897 0.221925 0.218513 0.257267 0.234038 0.00000 1.61426911e-01 4.90518340e-03 -9.29053333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4103 0.0125 -2.3614 2.3968 -77.8955 -90.3584 -94.6248 -3.9742 6.8933 1.5768 9.7307 -2.7321 -6.9986 -3.9742 6.8933 1.5768 27.0715 -38.5330 14.1812 12.7199 -2.2976 11.5406 -2.3264 -4.2210 6.8638 -2.5650 -2951.3674 -1381.2465 -300.5473 -123.1746 -3.8629 -158.9951 39.6356 -78.0914 40.9562 -737.6018 -610.2773 -287.1315 12.3338 -13.2815 -50.8993 0 -1016.8054872 8.751E-9 1.263E-5 7.2345721,-2.0312807,-5.2032914,-2.9547474,5.1249695,1.1723172 C01 [X(C11H14Cl1N1O1)] 0.1614269 0.0049052 -0.9290533 @ 0.000001186 -0.000012659 0.000003736 0.000026587 -0.000011034 -0.000012162 0.000024149 0.000030974 -0.000021654 -0.000005989 0.000020896 0.000025085 -0.000029639 -0.000020460 0.000030216 -0.000045728 -0.000010582 0.000013305 0.000009952 -0.000014398 -0.000003160 -0.000001602 0.000003691 -0.000010284 0.000013921 -0.000009676 0.000003492 -0.000001940 0.000027964 -0.000005450 0.000006168 0.000021162 -0.000018204 -0.000006644 -0.000000262 -0.000001699 0.000006706 -0.000001750 -0.000004621 -0.000003612 0.000000448 -0.000004401 0.000011148 -0.000006148 0.000003505 -0.000004955 -0.000003497 -0.000001353 -0.000007257 -0.000006432 0.000003810 0.000004435 0.000002629 0.000003644 0.000001548 -0.000014216 0.000013241 0.000000007 -0.000010054 0.000002676 -0.000001026 -0.000000863 0.000013683 -0.000008701 -0.000015039 -0.000000782 0.000002072 0.000001746 -0.000008934 0.000006075 0.000006649 0.000001366 0.000009208 0.000002541 -0.000010553 0.000000456 0.000003797 0.000001559 -0.000007253 0.000007996 -0.000006037 0.000000730 0.000006579 -0.000010026 197.57679999999993 AuxInfo=1/0/N:7,8,12,14,11,13,4,9,10,6,5,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s4;s6;s1s6;s9;s9;s10;s11s13;s4;s7;s7;s7;s8;s8;s8;s3;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000144396 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.57679999999993 0 1 AuxInfo=1/0/N:7,8,12,14,11,13,4,9,10,6,5,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s4;s6;s1s6;s9;s9;s10;s11s13;s4;s7;s7;s7;s8;s8;s8;s3;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23008.inp" -scrdir="/scratch/" chk=000144396-Freq.chk nprocshared=8 mem=21GB #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 000144396 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000042 0.078352 0.032155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.164315e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.0340645838 176 404 176 56 56 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 28 28 28 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 0 197.57679999999993 AuxInfo=1/0/N:7,8,12,14,11,13,4,9,10,6,5,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s4;s6;s1s6;s9;s9;s10;s11s13;s4;s7;s7;s7;s8;s8;s8;s3;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871075 0.000000 3.017215 2.347535 0.000000 4.792054 2.457551 2.477092 0.000000 4.100787 1.264328 1.402189 1.540013 0.000000 2.809606 2.945603 1.428401 3.853901 2.526196 0.000000 6.174997 3.046768 3.511174 1.550853 2.516546 4.797782 0.000000 5.275067 3.007798 3.564989 1.549104 2.519923 4.810355 2.555751 0.000000 4.137484 3.190514 2.505145 4.660069 3.214571 1.429645 5.263308 5.692255 0.000000 1.836672 4.108341 2.455046 4.810457 3.638497 1.420123 5.961793 5.559186 2.448203 0.000000 4.614176 4.422028 3.774420 6.031634 4.559762 2.444174 6.678314 6.974055 1.418123 2.777618 0.000000 5.373278 2.957599 2.990734 4.504069 3.199374 2.569275 4.655263 5.654429 1.513148 3.850830 2.540356 0.000000 2.787848 5.146142 3.764311 6.159003 4.886537 2.482560 7.247055 6.878421 2.869430 1.402629 2.444871 4.380253 0.000000 4.101726 5.259266 4.271843 6.671337 5.250631 2.844744 7.547123 7.491451 2.474970 2.414307 1.410639 3.850589 1.413035 0.000000 4.392487 3.341176 2.509949 1.109473 2.181074 3.930240 2.176133 2.179997 4.924387 4.698667 6.260326 4.946092 6.092025 6.759454 0.000000 6.245246 3.394573 3.458085 2.212374 2.793829 4.638805 1.105431 3.527623 4.955884 5.868336 6.358226 4.218320 7.095762 7.298259 2.524284 0.000000 6.851774 4.060210 4.419669 2.193883 3.484511 5.773477 1.104975 2.785384 6.328250 6.853666 7.745419 5.742062 8.182878 8.567682 2.530613 1.791227 0.000000 6.735665 2.778152 3.957256 2.185989 2.738508 5.086137 1.104078 2.812183 5.341650 6.330556 6.716167 4.562864 7.534141 7.689109 3.091471 1.790340 1.793838 0.000000 6.058568 4.028894 4.464954 2.193023 3.487061 5.786168 2.781742 1.105051 6.690159 6.509958 8.002932 6.577598 7.861516 8.520846 2.537755 3.797513 2.553929 3.142428 0.000000 4.616278 3.340088 3.553842 2.210037 2.802639 4.664754 3.527191 1.105071 5.717135 5.147926 6.886993 5.961905 6.438323 7.203602 2.527032 4.390505 3.797672 3.835253 1.791391 0.000000 5.891493 2.727877 3.999761 2.184450 2.736083 5.090266 2.817499 1.103781 5.767307 5.934283 7.009062 5.595947 7.161723 7.623797 3.093819 3.837748 3.156645 2.623390 1.794923 1.787867 0.000000 2.633711 3.214462 1.024517 2.551370 2.066795 2.086930 3.694507 3.622084 3.321242 2.658950 4.483463 3.878520 4.034988 4.777821 2.133981 3.631979 4.420140 4.372008 4.363891 3.504700 4.303864 0.000000 5.709615 4.992956 4.662730 6.774076 5.297040 3.432727 7.242145 7.743561 2.165188 3.873162 1.095643 2.720189 3.434703 2.171325 7.085042 6.858049 8.330781 7.169106 8.770587 7.747425 7.679490 5.429118 0.000000 5.719240 2.276890 3.176883 4.220631 2.917753 2.995087 4.313166 5.173498 2.164844 4.308398 3.180427 1.104597 4.920638 4.446776 4.887416 4.085368 5.411553 3.989752 6.117518 5.547087 4.922400 4.160326 3.326930 0.000000 5.423004 3.081547 2.776727 4.019405 2.987620 2.786660 3.980812 5.357487 2.172369 4.132884 3.355422 1.105838 4.874082 4.550911 4.345457 3.357739 5.015033 4.053615 6.164703 5.779062 5.437238 3.501879 3.631761 1.771262 0.000000 6.238603 3.966763 4.049255 5.562832 4.294866 3.461193 5.571388 6.724724 2.164412 4.592312 2.637500 1.103006 4.853565 4.035266 5.994675 5.036223 6.639292 5.412689 7.632112 7.056318 6.615203 4.891872 2.370632 1.800437 1.792685 0.000000 2.902729 6.080749 4.626386 6.947959 5.767788 3.465861 8.131849 7.559996 3.962471 2.171406 3.445379 5.472968 1.093235 2.192510 6.792401 8.020413 9.017663 8.468179 8.509461 6.996930 7.896763 4.739563 4.350525 5.999477 5.940525 5.925426 0.000000 4.961466 6.262987 5.366534 7.759843 6.325394 3.939443 8.620016 8.549655 3.462733 3.409807 2.179758 4.718980 2.173671 1.094745 7.851831 8.353235 9.649650 8.728006 9.588983 8.232807 8.647240 5.854162 2.504989 5.309037 5.475632 4.712682 2.525957 0.000000 C11H14ClNO 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 0 197.57679999999993 AuxInfo=1/0/N:7,8,12,14,11,13,4,9,10,6,5,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s4;s6;s1s6;s9;s9;s10;s11s13;s4;s7;s7;s7;s8;s8;s8;s3;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8892361 0.4125100 0.3039465 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= 6786 NPrTT= 33746 LenC2= 6234 LenP2D= 20618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.07D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1016.45206943740 -1015.70675352230 0.745315915101 -1016.40945802110 -0.702704498800 -1016.78523646816 -0.375778447058 -1016.79278954073 -0.007553072571 -1016.80435241742 -0.011562876693 -1016.80516277178 -0.000810354355 -1016.80540777037 -0.000244998596 -1016.80547313589 -0.000065365515 -1016.80550335512 -0.000030219235 -1016.80551161960 -0.000008264480 -1016.80556656730 -0.000054947700 -1016.80556666534 -0.000000098034 -1016.80556682968 -0.000000164341 -1016.80556691020 -0.000000080519 -1016.80556694688 -0.000000036679 -1016.80556694791 -0.000000001036 -1016.80556694797 -0.000000000059 -1016.80556694796 0.000000000013 -1016.80556694796 0.000000000001 -1016.80556695 20 1.012649884823e+03 -4.338812620556e+03 1.334323104201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200494. IVT= 114290 IEndB= 114290 NGot= 2818572288 MDV= 2697144323 LenX= 2697144323 LenY= 2697112906 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094517. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 2.91D+02 9.55D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 6.48D+01 2.02D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 3.22D-01 7.71D-02. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 1.46D-04 1.12D-03. 50 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 1.96D-08 1.52D-05. 4 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 2.17D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 7.37D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.821 -4.509 151.625 6.862 -3.004 83.910 293.614 -3.930 291.155 12.673 -25.227 149.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT969.700S 2017-07-19T02:52:35.000+02:00 -100.71418 -18.73835 -14.04375 -10.00481 -9.97350 -9.96566 -9.93119 -9.92279 -9.92191 -9.91890 -9.91324 -9.89056 -9.88745 -9.88697 -9.19313 -7.01866 -7.00534 -7.00493 -0.95264 -0.86889 -0.80529 -0.76941 -0.73042 -0.70491 -0.67671 -0.63009 -0.61943 -0.59179 -0.55159 -0.53978 -0.51516 -0.48788 -0.45165 -0.43808 -0.43324 -0.40033 -0.39191 -0.38906 -0.38119 -0.37860 -0.35779 -0.35280 -0.34671 -0.34126 -0.33039 -0.32651 -0.31969 -0.31482 -0.29988 -0.29931 -0.29082 -0.28168 -0.25906 -0.22391 -0.21304 -0.20514 -0.05664 -0.04636 -0.02814 -0.02044 0.05466 0.07996 0.09528 0.10416 0.11225 0.11513 0.12327 0.13020 0.13682 0.14151 0.14303 0.15856 0.16408 0.16762 0.17366 0.17792 0.18718 0.18768 0.19636 0.21596 0.21667 0.22885 0.24018 0.24162 0.25073 0.27035 0.27752 0.28591 0.29043 0.30315 0.30649 0.32962 0.33048 0.33670 0.34526 0.35103 0.35407 0.36521 0.36900 0.38369 0.38478 0.39143 0.40141 0.40665 0.40949 0.42122 0.43292 0.44439 0.44913 0.47504 0.48453 0.49152 0.49859 0.52845 0.54659 0.56361 0.58530 0.60556 0.61299 0.62552 0.66034 0.66395 0.68844 0.69714 0.73564 0.74156 0.76705 0.78986 0.79807 0.84959 0.85844 0.89144 0.90720 0.91592 0.93828 0.95242 0.96572 1.00393 1.01286 1.02732 1.05409 1.06378 1.08622 1.09896 1.12169 1.13667 1.14606 1.15809 1.17149 1.18405 1.19599 1.24120 1.25425 1.31524 1.33668 1.42172 1.49723 1.74637 5.87060 5.90206 5.91007 8.81365 22.28151 22.42905 22.53846 22.57208 22.57779 22.61846 22.63139 22.65150 22.66078 22.66987 22.77291 31.50799 41.57968 217.71685 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.071432 -0.244206 -0.475475 -0.208158 0.224076 0.440215 -0.684702 -0.684431 0.369195 -0.300604 -0.401358 -0.815671 -0.249918 -0.227423 0.203343 0.215387 0.217623 0.243585 0.214955 0.220819 0.245635 0.306056 0.236819 0.293933 0.221958 0.218503 0.257254 0.234020 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 Cl O N C C C C C C C C C C C -0.071432 -0.244206 -0.169419 -0.004815 0.224076 0.440215 -0.008108 -0.003022 0.369195 -0.300604 -0.164539 -0.081276 0.007336 0.006598 0.00000 1.20289557e-01 7.44138017e-02 -9.32260595e-01 1.79821406e+02 -4.50938538e+00 1.51624636e+02 6.86215609e+00 -3.00377230e+00 8.39101450e+01 -22.6437 0.0019 0.0022 0.0026 6.8163 7.5576 11.9656 52.7955 68.9708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.4058 52.6601 68.9380 89.1021 144.1348 184.1337 200.6327 211.7581 221.3011 232.1150 242.6072 264.8606 294.2118 304.9995 334.9182 371.9782 415.7980 464.3603 510.2785 522.1308 543.7055 605.4436 632.7003 668.4477 711.4576 729.3776 771.7313 801.8138 835.2306 883.4830 894.0991 923.7256 931.1065 962.9686 969.1174 994.7684 1052.4322 1081.8925 1094.2830 1105.6563 1131.5851 1152.1293 1182.2361 1188.1968 1237.5399 1278.2893 1290.5451 1343.4923 1365.9850 1376.7915 1396.2621 1397.6723 1415.5277 1450.4980 1463.6196 1465.1533 1471.1938 1473.1877 1479.6810 1487.7253 1491.6238 1572.0313 1607.3661 1633.5902 2974.3278 2981.5010 2983.1990 2986.4664 3064.7525 3078.1346 3082.7352 3091.4448 3091.6192 3097.8593 3134.9491 3156.5430 3178.9082 3500.9457 3.0923 3.8522 4.5019 8.2030 4.0882 1.2818 3.5865 1.1582 2.5669 2.1732 1.7842 2.0818 3.1858 4.6613 3.4162 6.0536 3.3692 3.7006 3.9725 4.1251 3.4870 1.4473 4.5383 2.9185 4.4834 5.7967 1.2799 5.5725 4.6257 3.3827 1.4003 1.1712 2.8950 1.4696 1.3346 1.6349 1.5326 1.8466 1.5303 2.4996 2.9166 1.9883 1.4950 1.8326 2.1950 2.0535 1.3630 1.7833 4.9629 1.1925 1.2156 1.2260 2.1691 1.1936 1.0483 2.7546 1.2286 1.1982 1.0587 1.3532 1.0670 5.8805 6.9566 5.3244 1.0804 1.0363 1.0355 1.0382 1.0968 1.1007 1.1000 1.1002 1.1008 1.1000 1.0876 1.0929 1.0981 1.0758 0.0008 0.0063 0.0126 0.0384 0.0500 0.0256 0.0851 0.0306 0.0741 0.0690 0.0619 0.0860 0.1625 0.2555 0.2258 0.4935 0.3432 0.4701 0.6094 0.6626 0.6073 0.3126 1.0704 0.7683 1.3371 1.8169 0.4491 2.1108 1.9013 1.5556 0.6595 0.5888 1.4788 0.8029 0.7385 0.9532 1.0002 1.2735 1.0796 1.8004 2.2004 1.5550 1.2311 1.5244 1.9806 1.9770 1.3375 1.8964 5.4560 1.3318 1.3963 1.4110 2.5607 1.4797 1.3230 3.4840 1.5667 1.5321 1.3658 1.7646 1.3988 8.5622 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