Gaussian 09 GINC-KIMIK2071 CBGUSER 000291902 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 181.57739999999995 0 1 AuxInfo=1/0/N:8,9,11,4,5,10,13,7,6,12,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6;s6;s1s7;s10s12;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20385.inp" -scrdir="/scratch/" chk=000291902.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291902 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 35 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 12 3 4 5 6 7 8 14 15 9 16 17 10 11 12 18 19 20 21 22 23 24 13 25 26 27 28 13 29 1.7284 1.4578 1.5001 1.5019 1.4155 1.4066 1.5267 1.1175 1.1133 1.5291 1.1106 1.1136 1.4045 1.494 1.3928 1.0925 1.0989 1.097 1.0945 1.0993 1.0953 1.0947 1.3961 1.09 1.1047 1.0983 1.0994 1.3953 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 4 2 2 6 2 2 2 8 8 14 2 2 2 9 9 16 3 3 10 3 3 12 4 4 4 19 19 20 5 5 5 22 22 23 6 6 13 6 6 6 26 26 27 1 1 7 10 10 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 4 5 5 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 10 11 11 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 26 27 28 27 28 28 7 13 13 12 29 29 113.4465 112.0228 112.7996 126.0409 114.0007 119.9581 110.449 112.3949 106.9826 110.0344 109.7281 107.1294 109.3004 112.8531 108.4053 110.1307 109.3145 106.7471 119.0627 122.1254 118.8086 119.1208 119.664 121.2151 111.0427 111.9536 111.1344 106.774 107.8184 107.9063 110.832 112.1384 111.0286 106.7981 107.8474 107.992 121.343 119.5537 119.1033 111.8808 112.3778 110.9678 106.6428 107.67 107.0148 118.957 118.9646 122.0784 118.437 120.7896 120.7734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 7 7 2 2 6 6 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 11 11 3 3 3 10 10 10 3 3 18 18 6 6 25 25 1 1 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 6 7 8 14 15 8 14 15 9 16 17 9 16 17 10 11 10 11 12 18 12 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 13 25 13 25 26 27 28 26 27 28 1 13 1 13 12 29 12 29 10 29 10 29 -63.0796 117.1398 66.0487 -113.7319 -59.4379 63.867 -178.8152 171.8304 -64.8647 52.4531 151.7753 -85.3153 32.7055 -78.7589 44.1505 162.1713 -179.795 -0.4593 -0.0264 179.3093 179.8238 -0.2385 0.0286 179.9662 -51.3247 67.9153 -171.3396 -175.989 -56.7491 63.9961 66.3775 -174.3825 -53.6374 -50.3893 68.8612 -170.2305 -174.9055 -55.655 65.2533 68.1152 -172.6343 -51.726 0.0086 179.9403 -179.3493 0.5823 40.1386 160.0806 -80.1396 -140.5241 -20.5821 99.1977 179.9496 -0.0133 0.0129 -179.9499 0.0067 179.9969 -179.9253 0.065 -179.9672 0.0425 -0.0044 -179.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 6555 NPrTT= 32198 LenC2= 6150 LenP2D= 20687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.45D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00305 0.00413 0.00503 0.00545 0.00937 0.01539 0.01685 0.01973 0.02080 0.02101 0.02126 0.02147 0.02167 0.02204 0.03078 0.04025 0.04669 0.05285 0.05489 0.05559 0.05565 0.05636 0.05721 0.07201 0.07234 0.09190 0.09771 0.13000 0.13105 0.15259 0.15631 0.15881 0.15928 0.15999 0.16001 0.16005 0.16012 0.16036 0.16040 0.16099 0.16337 0.19418 0.22147 0.22324 0.22958 0.23197 0.24462 0.24568 0.24989 0.25698 0.27253 0.29637 0.29802 0.31498 0.31792 0.32253 0.32318 0.32837 0.32947 0.33352 0.33605 0.33693 0.33793 0.33841 0.33963 0.34109 0.34229 0.34339 0.34473 0.34708 0.34807 0.34909 0.35161 0.37152 0.41469 0.44052 0.45480 0.46215 0.49224 0.50321 RFO step: Lambda=-1.98083773D-08. 1 2 0.00091569 0.00000053 0.00000063 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.46168 2.72097 2.80707 2.80096 2.70961 2.68875 2.91333 2.11102 2.08972 2.91719 2.10794 2.08856 2.68012 2.87151 2.65226 2.06486 2.08734 2.08579 2.09059 2.08588 2.08922 2.09172 2.66957 2.07237 2.08628 2.08538 2.09177 2.65822 2.06643 2.05568 2.07094 2.03180 2.14583 2.05496 2.08240 1.99972 1.93891 1.86452 1.89775 1.89639 1.86092 1.95808 1.95382 1.88148 1.90558 1.89901 1.86255 2.06935 2.12513 2.08858 2.09521 2.07122 2.11628 1.93028 1.94606 1.91824 1.89082 1.89564 1.88137 1.92499 1.94579 1.92842 1.88414 1.89859 1.88037 2.13472 2.07654 2.07172 1.94476 1.93284 1.95499 1.88829 1.86570 1.87382 2.07686 2.07835 2.12778 2.05650 2.11553 2.11112 -1.64293 1.49757 0.96490 -2.17779 -1.14765 1.01138 3.03443 2.51581 -1.60834 0.41471 2.30716 -1.82655 0.21668 -1.36103 0.78844 2.83168 -3.11748 0.04159 0.02523 -3.09889 3.13753 0.02856 -0.00512 -3.11409 -1.00918 1.09592 -3.10209 3.09313 -1.08495 1.00022 1.07417 -3.10391 -1.01874 -1.04375 1.04919 3.13968 3.06306 -1.12719 0.96330 1.03647 3.12941 -1.06329 -0.02501 3.13875 3.09949 -0.01994 0.67235 2.77512 -1.41678 -2.45159 -0.34882 1.74247 -3.13736 -0.01686 -0.02925 3.09125 0.00388 -3.12938 3.12336 -0.00990 3.13796 -0.01195 0.01747 -3.13244 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 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0.00002 0.00004 0.00003 0.00002 -0.00003 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00009 -0.00003 -0.00006 0.00009 -0.00012 0.00002 0.00003 0.00005 -0.00005 -0.00001 0.00004 -0.00007 -0.00001 0.00003 0.00016 -0.00008 0.00000 -0.00011 0.00003 -0.00006 0.00004 -0.00006 0.00005 0.00002 0.00007 0.00000 0.00000 -0.00006 -0.00004 0.00002 0.00004 -0.00008 0.00001 -0.00006 -0.00001 0.00008 -0.00003 0.00000 0.00003 0.00003 0.00005 -0.00005 -0.00005 0.00003 -0.00002 0.00001 -0.00005 0.00005 0.00000 0.00004 -0.00004 0.00029 0.00052 0.00026 0.00050 0.00001 0.00006 -0.00002 0.00003 0.00007 -0.00001 -0.00050 -0.00058 -0.00060 -0.00047 -0.00056 -0.00057 0.00008 -0.00004 -0.00016 -0.00028 -0.00006 -0.00008 0.00017 0.00015 -0.00028 -0.00030 -0.00027 -0.00036 -0.00038 -0.00036 -0.00029 -0.00031 -0.00029 -0.00089 -0.00098 -0.00091 -0.00087 -0.00096 -0.00089 -0.00069 -0.00078 -0.00072 0.00002 0.00004 0.00014 0.00016 -0.00018 -0.00020 -0.00022 -0.00031 -0.00032 -0.00034 -0.00004 -0.00002 -0.00002 0.00000 0.00012 0.00003 0.00010 0.00000 -0.00010 -0.00001 -0.00012 -0.00002 -0.00009 -0.00001 0.00008 0.00010 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00015 -0.00003 0.00006 -0.00008 0.00007 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00004 -0.00005 -0.00007 0.00012 0.00001 -0.00006 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00008 0.00011 -0.00001 0.00002 -0.00003 0.00006 -0.00015 0.00014 -0.00008 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00003 -0.00003 0.00000 -0.00004 -0.00010 0.00033 0.00027 -0.00024 -0.00024 -0.00027 -0.00057 -0.00057 -0.00060 -0.00078 -0.00064 -0.00078 -0.00039 -0.00025 -0.00039 -0.00003 -0.00021 0.00003 -0.00015 -0.00004 0.00001 -0.00009 -0.00004 -0.00005 -0.00012 -0.00013 -0.00007 -0.00014 -0.00015 -0.00001 -0.00008 -0.00009 -0.00018 -0.00034 -0.00030 -0.00023 -0.00039 -0.00035 -0.00023 -0.00039 -0.00035 0.00010 -0.00006 0.00027 0.00012 -0.00070 -0.00066 -0.00070 -0.00088 -0.00085 -0.00088 0.00005 0.00003 0.00000 -0.00002 -0.00016 -0.00006 0.00000 0.00010 0.00008 -0.00002 0.00009 -0.00001 0.00003 0.00008 -0.00002 -0.00002 -0.00002 0.00001 -0.00005 -0.00001 0.00002 0.00007 0.00004 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00024 -0.00006 0.00000 0.00001 -0.00004 0.00003 0.00004 0.00007 -0.00003 -0.00002 0.00005 -0.00012 0.00004 -0.00002 0.00010 0.00004 0.00001 -0.00017 0.00001 -0.00005 0.00005 -0.00004 0.00005 -0.00001 0.00007 -0.00008 0.00011 -0.00006 -0.00002 -0.00001 0.00010 -0.00022 0.00016 -0.00014 -0.00001 0.00012 -0.00002 0.00001 0.00001 0.00005 0.00007 -0.00006 -0.00005 0.00003 -0.00005 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00025 0.00043 0.00059 0.00077 -0.00023 -0.00018 -0.00030 -0.00055 -0.00049 -0.00061 -0.00128 -0.00122 -0.00138 -0.00087 -0.00081 -0.00097 0.00005 -0.00025 -0.00013 -0.00043 -0.00010 -0.00007 0.00007 0.00010 -0.00033 -0.00042 -0.00041 -0.00043 -0.00052 -0.00051 -0.00030 -0.00039 -0.00038 -0.00107 -0.00132 -0.00122 -0.00109 -0.00135 -0.00124 -0.00092 -0.00117 -0.00107 0.00012 -0.00002 0.00041 0.00028 -0.00088 -0.00086 -0.00092 -0.00118 -0.00116 -0.00122 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 0.00010 0.00010 -0.00003 -0.00003 -0.00003 -0.00003 3.46171 2.72104 2.80705 2.80094 2.70959 2.68877 2.91329 2.11101 2.08975 2.91726 2.10798 2.08856 2.68009 2.87150 2.65229 2.06485 2.08736 2.08581 2.09059 2.08591 2.08922 2.09171 2.66957 2.07236 2.08626 2.08541 2.09179 2.65820 2.06643 2.05592 2.07087 2.03180 2.14584 2.05492 2.08242 1.99976 1.93898 1.86450 1.89773 1.89644 1.86080 1.95812 1.95379 1.88157 1.90562 1.89902 1.86238 2.06936 2.12507 2.08862 2.09518 2.07127 2.11627 1.93034 1.94599 1.91834 1.89075 1.89561 1.88136 1.92509 1.94557 1.92858 1.88400 1.89858 1.88049 2.13470 2.07655 2.07173 1.94481 1.93291 1.95493 1.88824 1.86573 1.87377 2.07689 2.07833 2.12778 2.05653 2.11554 2.11108 -1.64268 1.49799 0.96549 -2.17702 -1.14788 1.01120 3.03413 2.51526 -1.60884 0.41410 2.30588 -1.82777 0.21531 -1.36190 0.78763 2.83071 -3.11743 0.04133 0.02510 -3.09933 3.13743 0.02849 -0.00505 -3.11398 -1.00951 1.09551 -3.10250 3.09270 -1.08546 0.99971 1.07387 -3.10430 -1.01912 -1.04482 1.04787 3.13846 3.06196 -1.12854 0.96206 1.03555 3.12823 -1.06435 -0.02489 3.13873 3.09990 -0.01966 0.67146 2.77426 -1.41770 -2.45277 -0.34998 1.74125 -3.13735 -0.01685 -0.02928 3.09123 0.00384 -3.12942 3.12346 -0.00980 3.13793 -0.01198 0.01744 -3.13247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.004354 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.842019e-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 R29 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 12 3 4 5 6 7 8 14 15 9 16 17 10 11 12 18 19 20 21 22 23 24 13 25 26 27 28 13 29 1.8318 1.4399 1.4854 1.4822 1.4339 1.4228 1.5417 1.1171 1.1058 1.5437 1.1155 1.1052 1.4183 1.5195 1.4035 1.0927 1.1046 1.1038 1.1063 1.1038 1.1056 1.1069 1.4127 1.0967 1.104 1.1035 1.1069 1.4067 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 4 2 2 6 2 2 2 8 8 14 2 2 2 9 9 16 3 3 10 3 3 12 4 4 4 19 19 20 5 5 5 22 22 23 6 6 13 6 6 6 26 26 27 1 1 7 10 10 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 4 5 5 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 10 11 11 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 26 27 28 27 28 28 7 13 13 12 29 29 117.7818 118.656 116.4137 122.9469 117.7404 119.3126 114.5755 111.0915 106.8293 108.7332 108.6549 106.6229 112.1897 111.9456 107.8007 109.1819 108.8051 106.7161 118.5651 121.7608 119.6666 120.0468 118.672 121.2542 110.5968 111.5013 109.9069 108.3357 108.6119 107.7945 110.2936 111.4856 110.4905 107.9535 108.7812 107.7373 122.3104 118.9769 118.7008 111.4264 110.7435 112.0128 108.191 106.8969 107.3622 118.9955 119.0807 121.913 117.829 121.2111 120.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 7 7 2 2 6 6 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 11 11 3 3 3 10 10 10 3 3 18 18 6 6 25 25 1 1 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 6 7 8 14 15 8 14 15 9 16 17 9 16 17 10 11 10 11 12 18 12 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 13 25 13 25 26 27 28 26 27 28 1 13 1 13 12 29 12 29 10 29 10 -94.133 85.8042 55.2846 -124.7782 -65.7557 57.9479 173.8602 144.1452 -92.1513 23.761 132.1905 -104.6538 12.4151 -77.9815 45.1741 162.2431 -178.6183 2.3828 1.4455 -177.5535 179.7671 1.6364 -0.2933 -178.424 -57.822 62.7917 -177.7368 177.2234 -62.1629 57.3086 61.5453 -177.841 -58.3695 -59.8026 60.1142 179.8903 175.5001 -64.5831 55.1931 59.3852 179.3019 -60.9219 -1.4329 179.8371 177.5876 -1.1424 38.5226 159.0025 -81.1757 -140.4656 -19.9857 99.8361 -179.7576 -0.9658 -1.6761 177.1157 0.2221 -179.3004 178.9555 -0.5671 179.7917 -0.6845 1.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.57739999999995 AuxInfo=1/0/N:8,9,11,4,5,10,13,7,6,12,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6;s6;s1s7;s10s12;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087279 0.000000 4.000724 1.457827 0.000000 6.066652 1.500108 2.473031 0.000000 6.009699 1.501854 2.454140 2.500392 0.000000 4.519687 2.560719 1.415533 3.180525 3.177894 0.000000 2.694104 2.402476 1.406593 3.472594 3.428390 2.443520 0.000000 5.706526 2.486284 2.953012 1.526747 3.837329 3.697189 3.498345 0.000000 6.890418 2.472208 3.724051 3.149238 1.529106 4.653979 4.421653 4.401797 0.000000 3.987545 3.811351 2.430647 4.469065 4.451974 1.404541 2.800231 4.691866 5.914338 0.000000 6.012973 3.068975 2.546571 3.257366 3.277354 1.494013 3.827766 4.094311 4.744995 2.495433 0.000000 1.728416 3.696355 2.413515 4.665970 4.619220 2.791271 1.392764 4.529170 5.724722 2.398201 4.284660 0.000000 2.696348 4.271152 2.818711 5.096310 5.060752 2.441670 2.439464 5.060020 6.383508 1.396095 3.792558 1.395350 0.000000 6.617004 2.185504 2.814001 1.117484 2.838734 3.003229 4.045898 2.179151 3.716643 4.307642 2.603791 5.065964 5.199289 0.000000 6.903932 2.113159 3.399388 1.113329 2.654958 4.191988 4.308977 2.172094 2.745390 5.521463 4.128930 5.597180 6.129059 1.794752 0.000000 6.779502 2.187401 2.966076 2.692869 1.110645 3.237193 4.179817 4.171650 2.177309 4.562176 2.820831 5.250082 5.433060 2.586787 2.834630 0.000000 5.583062 2.133507 2.510032 3.426249 1.113621 3.131262 3.252352 4.614381 2.169045 4.183443 3.450233 4.262617 4.673426 3.728762 3.722792 1.785068 0.000000 2.854910 2.568904 2.166398 3.634403 3.584481 3.431994 1.092541 3.558578 4.215521 3.892771 4.709712 2.170401 3.430808 4.444300 4.260406 4.517241 3.481750 0.000000 5.341737 2.684387 3.200737 2.177939 4.064838 4.237160 3.343728 1.098915 4.392566 5.138721 4.883937 4.434171 5.238730 3.100249 2.562349 4.644251 4.755138 3.079148 0.000000 5.134021 2.826957 2.721196 2.187807 4.251500 3.203322 3.169065 1.096950 5.092180 3.957804 3.765438 3.921585 4.285144 2.519307 3.099030 4.541898 4.852209 3.477313 1.762583 0.000000 6.692388 3.440266 3.995231 2.175764 4.650447 4.585660 4.582386 1.094518 5.069173 5.569250 4.751692 5.556731 6.009936 2.552259 2.479707 4.838720 5.531688 4.617836 1.772481 1.771882 0.000000 6.436667 2.654625 3.827748 3.480799 2.177692 4.986457 4.178316 4.441106 1.099340 6.137239 5.368385 5.501193 6.370888 4.284167 3.114032 3.094860 2.567480 3.717003 4.159857 5.141440 5.170881 0.000000 7.581915 2.818933 4.230856 2.944001 2.190931 5.118562 5.028926 4.181162 1.095310 6.460513 5.032687 6.378815 7.015131 3.478271 2.194767 2.514850 3.096084 4.807011 4.241784 5.028784 4.634073 1.761883 0.000000 7.589484 3.428717 4.534588 4.155448 2.176654 5.325662 5.225887 5.472220 1.094692 6.539539 5.299282 6.448704 7.042515 4.578392 3.731836 2.559017 2.462410 5.051592 5.486105 6.130527 6.121026 1.773292 1.771658 0.000000 4.844977 4.711962 3.419412 5.228223 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2.165789 4.660839 2.164945 1.088762 6.220157 7.201998 6.464947 5.665700 4.327667 6.190556 5.181550 6.939695 7.405406 8.096809 8.066181 2.483657 5.466701 4.697947 5.182147 0.000000 0.9891489 0.4249526 0.3785560 -9.91982 -9.91523 -9.90946 -9.90725 -9.90336 -9.89236 -9.87763 -9.87708 -9.17958 -7.00477 -6.99153 -6.99096 -0.84765 -0.81914 -0.76494 -0.69607 -0.69039 -0.68688 -0.64448 -0.61216 -0.56387 -0.55514 -0.54268 -0.50358 -0.45443 -0.44038 -0.42998 -0.42027 -0.39844 -0.39827 -0.38808 -0.37865 -0.37063 -0.35500 -0.34781 -0.34385 -0.33388 -0.32202 -0.31939 -0.31336 -0.30733 -0.30005 -0.28653 -0.27881 -0.26408 -0.22920 -0.20685 -0.16944 -0.04169 -0.03630 0.02981 0.07249 0.08453 0.08850 0.10183 0.11238 0.11522 0.12268 0.12860 0.13728 0.14102 0.14366 0.15056 0.15724 0.16739 0.17296 0.17622 0.18259 0.18519 0.19181 0.19539 0.20541 0.21049 0.22737 0.24006 0.24622 0.24971 0.26100 0.27295 0.28198 0.29496 0.30360 0.30968 0.31408 0.31531 0.33045 0.35215 0.35967 0.35994 0.37489 0.37864 0.39142 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1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 29 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 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H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22406 0.97422 1.01012 1.08549 0.92412 1.79501 1.79179 1.80232 0.22752 0.22773 0.22768 0.82975 0.78926 0.91453 0.77678 0.71075 0.96919 1.15944 0.83071 0.82641 0.84878 0.88836 1.21751 0.89455 0.04970 0.42679 0.07671 1.17439 0.81386 0.75861 0.39794 0.84414 0.92629 0.79814 -0.11204 -0.10085 0.22460 1.17435 0.81419 0.73202 0.62984 0.87840 0.91939 0.82121 0.16047 0.15536 0.05284 1.17436 0.81421 0.73388 0.62778 0.90356 0.90199 0.81473 0.12824 0.13300 0.09469 1.17435 0.81389 0.75660 0.36082 0.91876 0.90671 0.77756 -0.13220 -0.16799 0.19734 1.17437 0.81390 0.75416 0.52519 0.90544 0.94892 0.77337 -0.00219 0.24789 0.21680 1.17421 0.81432 0.72683 0.67991 0.92252 0.91581 0.88731 0.21066 0.21080 0.15965 1.17423 0.81430 0.72716 0.67495 0.89944 0.90535 0.91583 0.17532 0.19431 0.21943 1.17437 0.81401 0.75357 0.54050 0.92075 0.93616 0.77164 0.04082 0.19075 0.24978 1.17415 0.81426 0.72143 0.73678 0.92392 0.89906 0.92882 0.22097 0.19108 0.22752 1.17438 0.81395 0.75362 0.61757 0.89523 0.86213 0.84242 -0.02153 -0.05266 0.25453 1.17435 0.81406 0.75179 0.51717 0.94967 0.90302 0.78197 0.16867 -0.04192 0.22466 0.51789 0.30747 0.51455 0.27718 0.51712 0.28938 0.51264 0.26797 0.50985 0.20197 0.51053 0.25956 0.51325 0.25453 0.51443 0.26672 0.51007 0.25684 0.51620 0.27233 0.51408 0.27248 0.51871 0.24249 0.51238 0.26382 0.51349 0.25589 0.51131 0.24672 0.51491 0.23111 1.8548 -2.4515 0.0315 3.0742 -86.0796 -85.1127 -86.5817 4.3740 -0.5768 -0.3318 -0.1550 0.8120 -0.6571 4.3740 -0.5768 -0.3318 55.5358 -68.8715 -6.2894 16.6938 -38.4001 4.4076 24.4113 -19.1652 1.0383 3.1277 -2567.6953 -1039.2148 -660.3144 223.9387 100.0771 183.1089 6.1479 101.4492 18.5642 -629.6436 -548.5705 -295.3293 2.4181 31.4786 53.7336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.57739999999995 AuxInfo=1/0/N:8,9,11,4,5,10,13,7,6,12,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6;s6;s1s7;s10s12;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.238544 0.000000 4.129666 1.439873 0.000000 5.924828 1.485438 2.504718 0.000000 6.336157 1.482202 2.513374 2.522363 0.000000 4.659609 2.524854 1.433863 3.447182 3.153524 0.000000 2.796077 2.450483 1.422827 3.298508 3.613681 2.465360 0.000000 5.448963 2.547175 3.154207 1.541670 3.808716 4.294591 3.303291 0.000000 6.999256 2.511627 3.695861 3.232994 1.543709 4.589296 4.446341 4.216448 0.000000 4.106644 3.795061 2.451971 4.682593 4.480866 1.418256 2.808772 5.258100 5.843528 0.000000 6.178044 3.018409 2.580446 3.720298 3.136796 1.519540 3.872720 4.925616 4.677802 2.540430 0.000000 1.831841 3.743391 2.448281 4.564238 4.809744 2.827788 1.403516 4.486628 5.735014 2.414479 4.346290 0.000000 2.799857 4.298314 2.859863 5.165241 5.190495 2.479698 2.456807 5.365547 6.355750 1.412674 3.857084 1.406667 0.000000 6.315472 2.156092 2.801102 1.117103 3.072218 3.312200 3.762791 2.175058 4.060308 4.514642 3.308878 4.833720 5.179176 0.000000 6.883236 2.092979 3.399808 1.105834 2.527169 4.306435 4.233053 2.165700 2.830407 5.626673 4.332718 5.559980 6.177536 1.782575 0.000000 7.212341 2.162640 3.167691 2.729958 1.115474 3.467351 4.445323 4.217582 2.181487 4.858053 2.946957 5.581470 5.781670 2.945977 2.539939 0.000000 6.124597 2.102387 2.531745 3.420303 1.105220 2.872165 3.582932 4.624695 2.168985 4.037476 2.909116 4.567232 4.779412 3.864896 3.597906 1.781852 0.000000 2.935668 2.636458 2.170309 3.299452 3.799705 3.449086 1.092676 2.963273 4.269419 3.900922 4.747137 2.180632 3.448512 4.011062 4.103887 4.731522 3.943226 0.000000 5.384859 2.810465 3.511147 2.189737 3.919432 4.836023 3.406338 1.104575 3.955845 5.772469 5.582504 4.654319 5.726479 3.100493 2.520123 4.521721 4.713652 2.736829 0.000000 4.612178 2.860942 2.930473 2.200542 4.300480 3.975494 2.783287 1.103755 4.920903 4.689044 4.837797 3.737770 4.618416 2.544045 3.097176 4.774861 4.928078 2.574139 1.790372 0.000000 6.353095 3.485255 4.156467 2.182219 4.621837 5.165413 4.358451 1.106294 4.954266 6.130224 5.626328 5.463322 6.283348 2.489532 2.489771 4.842402 5.528784 4.026118 1.795545 1.785635 0.000000 6.429156 2.776310 3.721944 3.664561 2.187094 4.776185 4.134840 4.334589 1.103802 5.872590 5.171603 5.379080 6.155439 4.620667 3.456926 3.100736 2.504877 3.790225 3.850572 4.927059 5.184283 0.000000 7.438848 2.797695 4.167593 2.984920 2.203521 5.165073 4.871436 3.827945 1.105566 6.472563 5.220558 6.241660 6.957195 3.859860 2.279751 2.568623 3.101277 4.556762 3.525899 4.714860 4.374167 1.786889 0.000000 7.907968 3.465484 4.564716 4.198666 2.191923 5.257695 5.393336 5.281306 1.106890 6.500430 5.127586 6.610883 7.115458 4.906273 3.690229 2.493454 2.519456 5.285835 5.041201 6.000488 5.963239 1.797305 1.786929 0.000000 4.964457 4.689703 3.444792 5.525724 5.211804 2.172804 3.905383 6.200908 6.642452 1.096652 2.725739 3.406585 2.164778 5.205338 6.429138 5.426561 4.691103 4.997569 6.788220 5.639139 7.006635 6.755547 7.303396 7.196007 0.000000 6.661106 2.771250 2.784153 3.072001 2.930689 2.180255 4.155187 4.387326 4.420603 3.379064 1.104014 4.860365 4.584460 2.481316 3.569383 2.483687 3.090306 4.877591 5.139001 4.462109 4.935747 5.074536 4.752384 4.910121 3.666496 0.000000 6.621756 4.064499 3.464616 4.629957 4.233367 2.171322 4.614992 5.748012 5.771760 2.649106 1.103538 4.823768 4.047298 4.044204 5.278981 3.957288 3.955832 5.576579 6.492992 5.541845 6.370712 6.268163 6.300018 6.176936 2.396841 1.788107 0.000000 6.699276 3.289079 3.063864 4.210474 2.902597 2.189782 4.362525 5.536841 4.352431 3.155074 1.106918 4.893492 4.435387 3.980137 4.627517 2.659388 2.418956 5.166205 6.053164 5.582712 6.286275 4.880833 5.045366 4.586050 3.278203 1.776090 1.781038 0.000000 2.935462 5.391613 3.953365 6.229371 6.257299 3.470827 3.447200 6.348714 7.411970 2.189151 4.728930 2.181057 1.093507 6.197620 7.256526 6.834241 5.783969 4.352517 6.702479 5.524013 7.230813 7.168782 8.036523 8.145167 2.506132 5.516640 4.733302 5.286773 0.000000 0.9302170 0.4286321 0.3559786 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 32198 LenC2= 6133 LenP2D= 20531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.77D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -942.500767929550 -942.591873406398 -0.091105476848 -942.784982359058 -0.193108952660 -942.779801751919 0.005180607139 -942.797088275503 -0.017286523584 -942.798120544625 -0.001032269123 -942.798142153537 -0.000021608912 -942.798148064246 -0.000005910709 -942.798305248186 -0.000157183939 -942.798305029093 0.000000219093 -942.798305439652 -0.000000410559 -942.798305545050 -0.000000105397 -942.798305555200 -0.000000010150 -942.798305555403 -0.000000000203 -942.798305555438 -0.000000000035 -942.798305555408 0.000000000030 -942.798305555 16 9.394753373795e+02 -4.002475288163e+03 1.226026153490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.29743513e-01 -9.64475750e-01 1.24044093e-02 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 17 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 1 1 -0.030331124 0.035347187 -0.001028960 0.005342211 -0.019686119 -0.000859609 0.001968051 0.013308891 -0.000357176 0.004153277 0.007717730 -0.005617174 -0.003764831 0.008154888 -0.001887119 0.002521494 -0.002373169 0.001902273 0.002108777 0.000227463 -0.000549259 -0.001181140 0.002433293 0.002913627 0.001488441 0.002786390 -0.003027889 -0.002448724 -0.003237581 0.000859343 0.010866471 -0.010014213 0.002899563 0.012683926 -0.016813003 0.000274331 -0.006962993 -0.003658280 0.000661849 0.003940081 0.005053183 0.001196932 -0.004570875 -0.001572091 0.001313166 0.001013973 -0.002356350 0.000916624 0.002507195 0.001211565 0.004749784 0.001558040 -0.000825168 0.000155785 0.001073979 0.003481413 -0.002410109 -0.003903468 -0.002969274 0.001369713 0.004734354 -0.001684707 0.005262972 -0.003631249 0.001833078 -0.000046339 0.005515985 -0.001348502 0.003274998 0.003454586 -0.002772173 -0.006431135 -0.000671755 -0.004094733 0.000787051 -0.002657268 -0.004237397 -0.003651599 -0.003975050 -0.002250868 0.000936894 0.002967250 -0.001846451 -0.004031375 -0.003799612 0.000185000 0.000422839 0.035347187 0.006959867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -942.810808150536 -942.810844796234 -0.000036645698 -942.810937406518 -0.000092610284 -942.810937483723 -0.000000077205 -942.810937744294 -0.000000260571 -942.810937849150 -0.000000104856 -942.810937877232 -0.000000028082 -942.810937877640 -0.000000000408 -942.810937877708 -0.000000000068 -942.810937877706 0.000000000002 -942.810937878 10 9.389061066838e+02 -3.974060451725e+03 1.212167645720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.693911 -13.992239 -9.959592 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16.580556 34.859767 57.408502 57.405380 57.409372 57.408632 57.407896 57.395932 57.380602 57.384443 57.394342 57.396453 57.383909 80.070122 561.920859 9.389061066838D+02 PT2196.900S 2018-04-10T16:12:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl 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 H H -0.024145 -0.218969 0.274912 -0.338075 -0.326440 0.394162 -0.357851 -0.702012 -0.700312 -0.392363 -0.837971 -0.139627 -0.243442 0.174639 0.208275 0.193503 0.219391 0.288180 0.229908 0.232220 0.218848 0.233091 0.211470 0.213441 0.238803 0.223802 0.230618 0.241963 0.253980 0.00000 -9.92524 -9.91949 -9.91374 -9.91134 -9.90892 -9.89726 -9.88318 -9.88213 -9.17292 -6.99858 -6.98501 -6.98471 -0.84658 -0.79714 -0.75316 -0.69408 -0.68874 -0.68568 -0.64514 -0.61242 -0.56715 -0.55826 -0.54108 -0.50085 -0.45333 -0.43432 -0.43262 -0.42421 -0.39718 -0.38984 -0.38200 -0.37434 -0.37133 -0.35417 -0.35033 -0.33676 -0.33435 -0.32705 -0.32222 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22.69204 22.78882 31.59128 217.71891 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69391 -13.99224 -9.95959 -9.94230 -9.92613 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0.28552 0.49410 0.71466 0.38015 -0.29983 1.21762 -0.11006 0.06511 -1.22791 0.56430 0.71505 0.44052 0.45976 0.05470 -0.08828 0.21586 0.35355 -0.79313 -0.12873 -2.43945 -0.00398 -2.24067 0.64920 1.10694 1.30725 -0.75042 -2.46415 0.79568 -0.01169 -0.09333 0.03996 -0.27296 -0.08987 -0.10076 -0.03107 -0.04310 -0.12344 -0.04604 0.01639 0.02238 0.04381 0.02231 0.07028 -0.02199 -0.05604 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 29 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|29 H 1S|2S 0.74383 1.22403 0.97453 1.01046 1.08621 0.92928 1.79553 1.79011 1.80196 0.22794 0.22836 0.22801 0.83070 0.76154 0.90629 0.83029 0.73097 0.97724 1.15915 0.83113 0.80158 0.78338 0.90135 1.25338 0.91758 0.04650 0.44350 0.09591 1.17442 0.81394 0.75803 0.39767 0.83373 0.91860 0.80209 -0.08552 -0.10362 0.21778 1.17436 0.81423 0.73314 0.62494 0.88213 0.90996 0.82487 0.15552 0.15579 0.07770 1.17436 0.81425 0.73386 0.62198 0.90207 0.89536 0.82188 0.14031 0.11986 0.10143 1.17442 0.81391 0.75588 0.39881 0.90946 0.89347 0.77034 -0.11797 -0.16381 0.22007 1.17439 0.81393 0.75510 0.52467 0.89922 0.94219 0.77777 -0.03930 0.22532 0.23341 1.17426 0.81434 0.72681 0.68566 0.92359 0.88375 0.89920 0.21838 0.16340 0.18157 1.17427 0.81429 0.72584 0.68809 0.90413 0.89214 0.90461 0.19546 0.17540 0.20032 1.17440 0.81405 0.75340 0.54503 0.91341 0.92827 0.76884 0.03689 0.19115 0.25048 1.17419 0.81429 0.72236 0.73813 0.91940 0.88814 0.92475 0.21941 0.18504 0.22523 1.17451 0.81394 0.74818 0.67520 0.88031 0.82108 0.82996 -0.03377 -0.05238 0.25182 1.17437 0.81410 0.75233 0.52746 0.94627 0.89255 0.78086 0.16857 -0.03222 0.23040 0.51441 0.28774 0.51745 0.27684 0.51585 0.29362 0.51615 0.26844 0.51017 0.21102 0.50928 0.27479 0.51123 0.25158 0.50950 0.27961 0.50942 0.26427 0.51167 0.28070 0.50910 0.28473 0.51567 0.25136 0.51008 0.25760 0.51107 0.26217 0.50891 0.25659 0.51191 0.23401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl 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 H H -0.077281 -0.233451 0.272875 -0.352641 -0.325369 0.345421 -0.306703 -0.670951 -0.674550 -0.375916 -0.810935 -0.108843 -0.254704 0.197846 0.205710 0.190530 0.215411 0.278810 0.215930 0.237192 0.210890 0.226315 0.207622 0.206171 0.232974 0.232316 0.226760 0.234495 0.254075 0.00000 9.66545185e-01 -9.59405581e-01 -1.46095699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4567 -2.4386 -0.3713 3.4814 -85.9919 -85.0762 -87.3753 5.8592 1.0803 0.5593 0.1559 1.0716 -1.2275 5.8592 1.0803 0.5593 58.7944 -65.5561 -31.0382 18.9571 -39.2246 -8.8799 26.6871 -17.6773 -11.0447 4.3431 -2584.4012 -1172.6521 -658.2707 205.6036 180.1928 164.4270 -127.5762 173.4029 -120.6941 -655.2144 -554.9872 -320.4459 -43.6977 62.1698 42.1823 0 -942.8109379 8.421E-9 1.067E-5 0.1158961,0.7966992,-0.9125952,4.3562041,0.8031751,0.41582 C01 [X(C11H16Cl1N1)] 0.9665452 -0.9594056 -0.1460957 @ 0.000004159 -0.000003506 -0.000000183 -0.000000922 0.000016457 0.000040659 -0.000021430 -0.000012937 -0.000007914 -0.000004871 0.000010882 0.000001691 0.000003290 0.000007732 0.000005287 -0.000005994 -0.000003561 0.000010457 0.000019587 -0.000001689 -0.000010669 0.000026210 -0.000020224 -0.000011501 0.000004337 -0.000021456 -0.000039388 0.000001780 0.000003283 0.000001360 0.000000234 0.000020590 0.000005740 -0.000020743 0.000016629 0.000002924 0.000012355 -0.000003015 -0.000001401 0.000013958 0.000002859 0.000002515 0.000001156 -0.000006143 -0.000004751 -0.000002622 -0.000015921 -0.000007535 0.000002311 -0.000010654 0.000004495 -0.000001958 0.000001447 -0.000002666 0.000001151 0.000007408 -0.000001472 -0.000001496 0.000002111 -0.000005881 -0.000002162 0.000008012 -0.000000501 0.000003686 0.000008391 -0.000007022 -0.000015260 0.000002678 0.000009489 -0.000003327 0.000003167 -0.000000354 -0.000001146 0.000001694 0.000005918 -0.000004189 -0.000004749 -0.000002513 0.000001518 -0.000006909 0.000009487 -0.000007367 -0.000005608 -0.000002086 -0.000002247 0.000003032 0.000005816 181.57739999999995 AuxInfo=1/0/N:8,9,11,4,5,10,13,7,6,12,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6;s6;s1s7;s10s12;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000291902 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.57739999999995 0 1 AuxInfo=1/0/N:8,9,11,4,5,10,13,7,6,12,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6;s6;s1s7;s10s12;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21095.inp" -scrdir="/scratch/" chk=000291902-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291902 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 35 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000186 0.000059 0.121953 0.031619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.872085e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.1757669548 170 388 170 53 53 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.57739999999995 AuxInfo=1/0/N:8,9,11,4,5,10,13,7,6,12,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6;s6;s1s7;s10s12;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.238544 0.000000 4.129666 1.439873 0.000000 5.924828 1.485437 2.504718 0.000000 6.336158 1.482203 2.513374 2.522363 0.000000 4.659609 2.524855 1.433863 3.447182 3.153524 0.000000 2.796077 2.450483 1.422828 3.298508 3.613682 2.465361 0.000000 5.448963 2.547175 3.154207 1.541670 3.808716 4.294592 3.303291 0.000000 6.999257 2.511627 3.695861 3.232993 1.543709 4.589296 4.446341 4.216448 0.000000 4.106644 3.795061 2.451970 4.682592 4.480866 1.418256 2.808772 5.258100 5.843528 0.000000 6.178044 3.018410 2.580446 3.720299 3.136796 1.519539 3.872720 4.925616 4.677802 2.540430 0.000000 1.831841 3.743390 2.448280 4.564237 4.809744 2.827788 1.403515 4.486627 5.735014 2.414480 4.346289 0.000000 2.799857 4.298314 2.859862 5.165240 5.190495 2.479697 2.456806 5.365547 6.355750 1.412674 3.857084 1.406667 0.000000 6.315472 2.156092 2.801102 1.117104 3.072217 3.312200 3.762792 2.175058 4.060307 4.514641 3.308878 4.833720 5.179175 0.000000 6.883236 2.092978 3.399808 1.105834 2.527168 4.306435 4.233053 2.165700 2.830407 5.626673 4.332719 5.559979 6.177535 1.782576 0.000000 7.212341 2.162640 3.167692 2.729958 1.115473 3.467351 4.445324 4.217582 2.181486 4.858053 2.946958 5.581470 5.781670 2.945977 2.539940 0.000000 6.124598 2.102386 2.531744 3.420302 1.105219 2.872165 3.582932 4.624694 2.168984 4.037477 2.909117 4.567232 4.779412 3.864895 3.597905 1.781852 0.000000 2.935668 2.636459 2.170309 3.299452 3.799706 3.449087 1.092676 2.963273 4.269419 3.900923 4.747137 2.180632 3.448512 4.011062 4.103887 4.731522 3.943226 0.000000 5.384859 2.810465 3.511147 2.189736 3.919432 4.836024 3.406338 1.104574 3.955846 5.772469 5.582504 4.654318 5.726479 3.100492 2.520122 4.521721 4.713652 2.736829 0.000000 4.612178 2.860942 2.930474 2.200543 4.300481 3.975494 2.783287 1.103756 4.920904 4.689044 4.837798 3.737769 4.618416 2.544045 3.097176 4.774862 4.928077 2.574139 1.790372 0.000000 6.353096 3.485255 4.156468 2.182220 4.621837 5.165413 4.358452 1.106294 4.954266 6.130225 5.626329 5.463323 6.283348 2.489533 2.489771 4.842402 5.528784 4.026118 1.795544 1.785635 0.000000 6.429156 2.776310 3.721944 3.664561 2.187095 4.776185 4.134841 4.334589 1.103803 5.872590 5.171604 5.379079 6.155439 4.620667 3.456926 3.100736 2.504877 3.790225 3.850571 4.927059 5.184283 0.000000 7.438849 2.797695 4.167593 2.984920 2.203522 5.165073 4.871437 3.827945 1.105567 6.472563 5.220559 6.241660 6.957195 3.859860 2.279750 2.568622 3.101276 4.556763 3.525900 4.714860 4.374167 1.786889 0.000000 7.907968 3.465484 4.564716 4.198665 2.191923 5.257695 5.393336 5.281306 1.106890 6.500430 5.127586 6.610882 7.115458 4.906273 3.690229 2.493454 2.519455 5.285835 5.041201 6.000488 5.963239 1.797306 1.786929 0.000000 4.964456 4.689704 3.444792 5.525724 5.211804 2.172804 3.905383 6.200908 6.642452 1.096651 2.725738 3.406585 2.164778 5.205338 6.429138 5.426562 4.691103 4.997570 6.788220 5.639139 7.006635 6.755547 7.303396 7.196007 0.000000 6.661106 2.771250 2.784153 3.072001 2.930688 2.180256 4.155187 4.387326 4.420603 3.379064 1.104014 4.860365 4.584460 2.481316 3.569383 2.483688 3.090306 4.877591 5.139001 4.462109 4.935747 5.074536 4.752384 4.910121 3.666496 0.000000 6.621756 4.064499 3.464616 4.629956 4.233367 2.171321 4.614993 5.748012 5.771759 2.649106 1.103537 4.823768 4.047297 4.044203 5.278981 3.957288 3.955832 5.576579 6.492991 5.541844 6.370712 6.268163 6.300018 6.176936 2.396841 1.788107 0.000000 6.699277 3.289079 3.063864 4.210474 2.902597 2.189781 4.362526 5.536840 4.352431 3.155074 1.106918 4.893492 4.435387 3.980136 4.627516 2.659388 2.418957 5.166206 6.053164 5.582712 6.286275 4.880833 5.045366 4.586050 3.278203 1.776090 1.781038 0.000000 2.935461 5.391613 3.953364 6.229371 6.257298 3.470827 3.447199 6.348713 7.411969 2.189151 4.728929 2.181057 1.093507 6.197619 7.256525 6.834241 5.783969 4.352516 6.702479 5.524012 7.230813 7.168781 8.036523 8.145167 2.506132 5.516640 4.733302 5.286773 0.000000 C11H16ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.57739999999995 AuxInfo=1/0/N:8,9,11,4,5,10,13,7,6,12,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6;s6;s1s7;s10s12;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9302170 0.4286321 0.3559785 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= 6555 NPrTT= 32198 LenC2= 6133 LenP2D= 20531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.77D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -942.529369599046 -942.606471876177 -0.077102277131 -942.794229392209 -0.187757516033 -942.789604507513 0.004624884696 -942.809027369087 -0.019422861574 -942.810844462568 -0.001817093481 -942.810891585090 -0.000047122522 -942.810904534973 -0.000012949883 -942.810906001483 -0.000001466510 -942.810945789997 -0.000039788514 -942.810945973240 -0.000000183244 -942.810945943255 0.000000029986 -942.810946027547 -0.000000084292 -942.810946031385 -0.000000003838 -942.810946031622 -0.000000000236 -942.810946031663 -0.000000000041 -942.810946031644 0.000000000018 -942.810946032 17 9.389059693751e+02 -3.974060181161e+03 1.212167498799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148936. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.89D-15 1.11D-09 XBig12= 2.95D+02 8.41D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.89D-15 1.11D-09 XBig12= 6.27D+01 1.33D+00. 87 vectors produced by pass 2 Test12= 6.89D-15 1.11D-09 XBig12= 3.49D-01 1.07D-01. 87 vectors produced by pass 3 Test12= 6.89D-15 1.11D-09 XBig12= 2.65D-04 1.74D-03. 46 vectors produced by pass 4 Test12= 6.89D-15 1.11D-09 XBig12= 2.47D-08 1.32D-05. 5 vectors produced by pass 5 Test12= 6.89D-15 1.11D-09 XBig12= 1.07D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 6.89D-15 1.11D-09 XBig12= 5.75D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.615 -4.133 142.378 -1.488 5.377 91.494 302.372 -12.491 259.496 -8.437 18.556 140.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1361.800S 2018-04-10T16:17:53.000+02:00 -100.69391 -13.99226 -9.95959 -9.94230 -9.92613 -9.92525 -9.91950 -9.91373 -9.91134 -9.90891 -9.89727 -9.88319 -9.88213 -9.17293 -6.99858 -6.98501 -6.98472 -0.84659 -0.79713 -0.75316 -0.69408 -0.68875 -0.68568 -0.64514 -0.61242 -0.56715 -0.55826 -0.54108 -0.50085 -0.45333 -0.43432 -0.43262 -0.42421 -0.39718 -0.38984 -0.38200 -0.37434 -0.37132 -0.35418 -0.35033 -0.33676 -0.33436 -0.32705 -0.32222 -0.31287 -0.31023 -0.30009 -0.29429 -0.27490 -0.26098 -0.23165 -0.21000 -0.16217 -0.04405 -0.03845 -0.00886 0.06745 0.08232 0.09295 0.09902 0.10536 0.10917 0.12323 0.13004 0.13296 0.13665 0.14177 0.14735 0.15814 0.16433 0.16575 0.17382 0.17517 0.18511 0.18605 0.19276 0.19972 0.20504 0.22352 0.23386 0.24819 0.24966 0.25419 0.26962 0.28227 0.29491 0.29985 0.30165 0.30467 0.31437 0.33226 0.34278 0.35249 0.36225 0.36723 0.37529 0.38108 0.39211 0.39475 0.40493 0.41400 0.41467 0.43557 0.44297 0.45324 0.45968 0.48059 0.48812 0.50493 0.53517 0.54584 0.55200 0.57440 0.61426 0.62259 0.63092 0.66356 0.69227 0.69921 0.72983 0.75616 0.77171 0.78977 0.82792 0.85970 0.89400 0.90535 0.92535 0.93015 0.95337 0.96041 0.97681 1.00077 1.02165 1.04071 1.04264 1.07086 1.08983 1.10402 1.10976 1.11581 1.13493 1.15605 1.17828 1.18187 1.19461 1.21817 1.30542 1.31848 1.36378 1.37174 1.43227 1.55961 5.88455 5.91658 5.92019 8.81716 22.29311 22.51087 22.54658 22.55322 22.58336 22.62608 22.64477 22.64949 22.68209 22.69204 22.78882 31.59126 217.71891 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl 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 H H -0.077315 -0.233261 0.272572 -0.352392 -0.325511 0.345403 -0.306636 -0.671020 -0.674507 -0.375866 -0.811118 -0.108792 -0.254765 0.197808 0.205667 0.190538 0.215480 0.278870 0.215942 0.237213 0.210890 0.226332 0.207618 0.206170 0.232954 0.232339 0.226775 0.234512 0.254099 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N C C C C C C C C C C C -0.077315 -0.233261 0.272572 0.051083 0.080507 0.345403 -0.027766 -0.006976 -0.034387 -0.142912 -0.117491 -0.108792 -0.000665 0.00000 -1.15650515e+00 6.89367911e-01 2.53572220e-01 1.75614921e+02 -4.13319040e+00 1.42377565e+02 -1.48825748e+00 5.37654145e+00 9.14941596e+01 -18.4349 -14.1540 -11.4648 -0.0027 -0.0020 -0.0016 6.9877 47.6426 60.8048 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 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