Gaussian 09 GINC-KIMIK2065 CBGUSER 000011542 EM64L-G09RevD.01 17-Apr-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 84.0749 0 1 AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23487.inp" -scrdir="/scratch/" chk=000011542.chk nprocshared=4 mem=3GB #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 000011542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 4 5 6 3 8 9 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.552 1.5376 1.5376 1.5416 1.5325 1.0984 1.0986 1.5224 1.0949 1.0945 1.0958 1.0948 1.096 1.0963 1.0956 1.0947 1.0959 1.0959 1.0958 1.0947 1.0946 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 1 3 3 8 2 2 2 7 7 10 1 1 1 12 12 13 1 1 1 15 15 16 1 1 1 18 18 19 3 3 3 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 5 6 6 3 8 9 8 9 9 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 111.2289 111.2213 108.142 109.2269 108.4683 108.4676 115.7557 109.0433 108.7036 108.5247 108.3452 106.0366 111.168 110.3829 110.6427 108.722 108.2562 107.5609 111.1191 111.7151 111.0718 107.9119 107.6556 107.171 111.0109 111.139 111.8605 107.6113 107.0118 108.0021 111.1629 111.3003 111.1798 107.6293 107.769 107.6216 111.0349 110.2356 110.9937 108.0582 108.3448 108.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 3 8 9 3 8 9 3 8 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 10 11 7 10 11 7 10 11 21 22 23 21 22 23 21 22 23 -62.3899 60.2744 175.4503 59.6034 -177.7323 -62.5564 178.6041 -58.7316 56.4443 -54.7351 65.8428 -174.5537 -177.8788 -57.3009 62.3027 64.0754 -175.3467 -55.7431 173.2504 53.515 -67.2919 -63.6013 176.6632 55.8564 54.4448 -65.2906 173.9025 59.8331 179.8005 -60.2303 -60.908 59.0594 179.0286 -179.4354 -59.4679 60.5012 -177.3716 61.893 -57.0495 59.6904 -61.045 -179.9875 -55.0216 -175.7569 65.3006 60.4995 -179.7829 -60.0813 -177.792 -58.0744 61.6273 -61.2241 58.4935 178.1951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 2775 NPrTT= 13398 LenC2= 2737 LenP2D= 9976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.51D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00235 0.00244 0.00281 0.00309 0.00465 0.03116 0.03613 0.04607 0.04761 0.04876 0.04940 0.05342 0.05389 0.05429 0.05435 0.05495 0.05508 0.05526 0.05567 0.05615 0.08388 0.09068 0.12140 0.12691 0.14352 0.14576 0.15742 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16090 0.16108 0.16428 0.21844 0.24720 0.28441 0.28725 0.28779 0.29153 0.31041 0.32604 0.33744 0.33885 0.34044 0.34111 0.34139 0.34146 0.34155 0.34162 0.34202 0.34244 0.34263 0.34263 0.34273 0.34306 0.34592 0.35348 RFO step: Lambda=-4.68314022D-08. 1 2 0.00098841 0.00000066 0.00000032 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.95256 2.93360 2.93373 2.93523 2.92186 2.10006 2.10011 2.91981 2.09328 2.09322 2.09187 2.08884 2.09140 2.09130 2.09191 2.08873 2.09146 2.09101 2.09153 2.09121 2.08951 2.09123 1.93342 1.93341 1.88451 1.91190 1.89955 1.90027 2.04110 1.88782 1.88772 1.89286 1.89300 1.85264 1.95550 1.91936 1.91914 1.90404 1.90392 1.85929 1.93662 1.95100 1.92996 1.88448 1.88207 1.87707 1.92991 1.93639 1.95046 1.88243 1.87747 1.88459 1.93651 1.93750 1.93723 1.88376 1.88296 1.88366 1.93745 1.94624 1.93731 1.88148 1.87702 1.88151 -1.06779 1.07401 3.07348 1.05763 -3.08375 -1.08428 3.13695 -1.00443 0.99504 -0.97683 1.12791 -3.06448 -3.11482 -1.01007 1.08072 1.09252 -3.08592 -0.99513 3.06442 0.97650 -1.12786 -1.08077 3.11449 1.01013 0.99462 -1.09330 3.08553 1.04607 3.14075 -1.04741 -1.05377 1.04091 3.13593 -3.13688 -1.04220 1.05282 3.14046 1.01975 -1.02232 1.00125 -1.11945 3.12166 -1.00355 -3.12425 1.11686 1.04543 -3.13948 -1.04127 -3.10827 -1.01000 1.08822 -1.08370 1.01457 3.11279 0.00002 0.00002 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00010 -0.00001 -0.00002 -0.00001 0.00006 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 0.00012 -0.00001 0.00000 -0.00007 -0.00010 0.00013 -0.00002 0.00002 -0.00008 -0.00003 -0.00003 0.00004 -0.00002 0.00002 -0.00004 -0.00004 0.00005 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00006 -0.00002 -0.00005 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00025 0.00021 0.00018 0.00037 0.00033 0.00030 0.00031 0.00027 0.00024 0.00003 0.00004 0.00004 -0.00015 -0.00014 -0.00014 0.00001 0.00002 0.00002 -0.00068 -0.00066 -0.00071 -0.00053 -0.00051 -0.00056 -0.00067 -0.00065 -0.00070 -0.00020 -0.00019 -0.00019 -0.00022 -0.00021 -0.00021 -0.00013 -0.00012 -0.00011 0.00039 0.00043 0.00037 0.00039 0.00043 0.00038 0.00049 0.00052 0.00047 0.00019 0.00018 0.00017 0.00016 0.00015 0.00014 0.00017 0.00016 0.00015 -0.00009 0.00006 0.00006 -0.00008 0.00003 0.00002 0.00001 0.00006 0.00002 0.00000 0.00000 0.00005 0.00004 0.00005 0.00001 0.00001 0.00004 0.00002 0.00003 0.00002 0.00004 0.00001 -0.00010 0.00011 -0.00003 0.00002 -0.00002 0.00002 -0.00021 -0.00005 0.00018 0.00000 0.00013 -0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00003 0.00007 -0.00004 0.00011 -0.00010 -0.00001 -0.00004 0.00010 0.00008 -0.00003 -0.00007 -0.00007 -0.00002 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00006 -0.00007 0.00003 -0.00004 0.00080 0.00060 0.00064 0.00084 0.00064 0.00067 0.00090 0.00070 0.00074 0.00098 0.00088 0.00087 0.00089 0.00079 0.00078 0.00087 0.00077 0.00076 -0.00010 -0.00013 -0.00013 -0.00013 -0.00016 -0.00017 -0.00013 -0.00016 -0.00017 0.00008 0.00005 0.00004 0.00023 0.00019 0.00018 0.00020 0.00017 0.00016 -0.00179 -0.00175 -0.00180 -0.00156 -0.00152 -0.00157 -0.00159 -0.00155 -0.00160 -0.00086 -0.00094 -0.00095 -0.00088 -0.00096 -0.00098 -0.00089 -0.00097 -0.00098 0.00001 0.00005 0.00005 -0.00009 0.00008 0.00000 0.00000 0.00009 0.00001 -0.00002 0.00000 0.00005 0.00004 0.00005 0.00001 0.00001 0.00004 0.00003 0.00003 0.00001 0.00005 0.00001 -0.00004 0.00023 -0.00004 0.00002 -0.00009 -0.00008 -0.00009 -0.00007 0.00020 -0.00009 0.00010 -0.00005 0.00005 -0.00003 0.00005 -0.00007 -0.00007 0.00007 0.00007 -0.00002 0.00014 -0.00010 -0.00003 -0.00007 0.00009 0.00009 0.00003 -0.00009 -0.00012 -0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00008 0.00005 -0.00006 0.00105 0.00082 0.00082 0.00121 0.00097 0.00097 0.00121 0.00097 0.00097 0.00101 0.00092 0.00091 0.00074 0.00065 0.00064 0.00088 0.00079 0.00078 -0.00078 -0.00078 -0.00084 -0.00067 -0.00067 -0.00073 -0.00081 -0.00081 -0.00087 -0.00012 -0.00015 -0.00015 0.00001 -0.00002 -0.00002 0.00007 0.00005 0.00005 -0.00140 -0.00132 -0.00142 -0.00117 -0.00109 -0.00119 -0.00111 -0.00103 -0.00113 -0.00067 -0.00076 -0.00078 -0.00072 -0.00081 -0.00083 -0.00072 -0.00081 -0.00083 2.95257 2.93365 2.93378 2.93514 2.92194 2.10006 2.10010 2.91990 2.09329 2.09319 2.09187 2.08889 2.09144 2.09135 2.09191 2.08874 2.09150 2.09104 2.09155 2.09122 2.08956 2.09124 1.93338 1.93363 1.88447 1.91193 1.89946 1.90019 2.04101 1.88775 1.88792 1.89277 1.89310 1.85259 1.95555 1.91933 1.91919 1.90396 1.90385 1.85936 1.93669 1.95098 1.93009 1.88439 1.88204 1.87701 1.93001 1.93649 1.95050 1.88234 1.87735 1.88457 1.93653 1.93750 1.93724 1.88373 1.88297 1.88365 1.93746 1.94624 1.93739 1.88141 1.87707 1.88145 -1.06674 1.07483 3.07430 1.05883 -3.08278 -1.08331 3.13816 -1.00346 0.99601 -0.97583 1.12883 -3.06357 -3.11408 -1.00942 1.08136 1.09340 -3.08513 -0.99435 3.06364 0.97571 -1.12870 -1.08144 3.11382 1.00940 0.99382 -1.09411 3.08466 1.04595 3.14060 -1.04757 -1.05376 1.04089 3.13591 -3.13680 -1.04215 1.05287 3.13906 1.01843 -1.02374 1.00009 -1.12054 3.12047 -1.00466 -3.12528 1.11573 1.04476 -3.14024 -1.04205 -3.10899 -1.01081 1.08739 -1.08442 1.01376 3.11196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000012 0.003959 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.148741e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 4 5 6 3 8 9 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.5624 1.5524 1.5525 1.5533 1.5462 1.1113 1.1113 1.5451 1.1077 1.1077 1.107 1.1054 1.1067 1.1067 1.107 1.1053 1.1068 1.1065 1.1068 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 8 2 2 2 7 7 10 1 1 1 12 12 13 1 1 1 15 15 16 1 1 1 18 18 19 3 3 3 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 5 6 6 3 8 9 8 9 9 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 110.777 110.776 107.9744 109.5439 108.8361 108.8777 116.9463 108.1641 108.1584 108.4529 108.4609 106.1486 112.0416 109.9712 109.9586 109.0933 109.0868 106.5292 110.9602 111.7842 110.5783 107.9729 107.8346 107.5483 110.5758 110.947 111.7534 107.8552 107.5712 107.9791 110.9536 111.0107 110.995 107.9317 107.8859 107.9257 111.0078 111.5113 111.0 107.801 107.5456 107.8027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 8 8 8 9 9 9 2 2 2 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 3 8 9 3 8 9 3 8 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 10 11 7 10 11 7 10 11 21 22 23 21 22 23 21 22 -61.18 61.5364 176.0976 60.5975 -176.6861 -62.1249 179.7338 -57.5498 57.0114 -55.9684 64.6247 -175.5819 -178.466 -57.8729 61.9206 62.5968 -176.8101 -57.0166 175.5781 55.9491 -64.6218 -61.9238 178.4472 57.8764 56.9877 -62.6413 176.7879 59.9355 179.9516 -60.0124 -60.3764 59.6397 179.6758 -179.7299 -59.7138 60.3223 179.9348 58.4273 -58.5747 57.3676 -64.14 178.8581 -57.499 -179.0066 63.9915 59.8986 -179.8792 -59.6602 -178.0907 -57.8685 62.3505 -62.0916 58.1306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0749 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0.32480 0.04108 -0.34523 0.10138 0.16455 -0.19427 -0.04750 -0.53646 -0.19852 0.04850 -1.39233 0.84644 -0.78299 -0.00748 0.97227 -0.84172 -0.16275 0.46585 0.47551 0.22942 -0.31000 0.38118 0.08135 0.12051 -0.03500 -0.02020 0.13044 -0.18498 -0.33782 -0.04104 -0.22328 0.17684 0.45484 0.25220 0.44528 -0.40822 -0.07599 0.55082 0.27320 0.61867 0.52380 -0.10673 -0.38781 -1.26596 0.20156 -0.02471 -0.73298 0.97545 0.94225 -0.08938 -0.61380 -0.60913 -1.00813 -1.34284 -0.31685 -0.18884 0.37809 -0.13693 -0.13109 0.20237 0.09303 -0.19848 0.21707 0.14843 -0.05150 -0.10125 0.01083 -0.03047 -0.10572 0.04346 0.01175 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.17438 0.81407 0.72820 0.45761 0.85921 0.85431 0.85466 0.00303 -0.04498 -0.04197 1.17431 0.81415 0.72612 0.62013 0.86302 0.87933 0.91892 0.03496 0.13713 0.20708 1.17424 0.81425 0.72510 0.59748 0.86230 0.89049 0.92699 0.04814 0.14740 0.21969 1.17424 0.81425 0.72607 0.69605 0.91983 0.90771 0.89048 0.23154 0.20861 0.17523 1.17424 0.81425 0.72600 0.69702 0.92032 0.91057 0.88715 0.23341 0.21487 0.16840 1.17426 0.81422 0.72690 0.69311 0.89929 0.89265 0.92100 0.19827 0.17711 0.23596 1.17422 0.81432 0.72608 0.67489 0.88699 0.91175 0.92256 0.15253 0.20690 0.22983 0.51858 0.28921 0.51849 0.29236 0.52096 0.26557 0.52127 0.26376 0.51566 0.27275 0.51684 0.26474 0.51511 0.27445 0.51507 0.27429 0.51567 0.27200 0.51682 0.26559 0.51568 0.27275 0.51557 0.27316 0.51571 0.27266 0.51563 0.27401 0.51621 0.26697 0.51564 0.27405 -0.0125 -0.0260 0.0000 0.0289 -48.2929 -47.8735 -47.4064 0.0680 -0.0130 0.0008 -0.4353 -0.0159 0.4512 0.0680 -0.0130 0.0008 6.2724 -0.8358 0.5813 -1.5607 -3.5929 -0.1518 -1.6005 3.3348 -0.1888 0.0899 -959.0808 -266.3885 -247.6929 1.0417 -0.8133 2.1231 -0.3039 0.0869 0.1735 -205.6120 -202.4584 -83.1439 0.3462 -0.0947 1.3589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562426 0.000000 2.649776 1.546181 0.000000 1.552395 2.563574 3.161483 0.000000 1.552465 2.563616 3.155875 2.536243 0.000000 1.553257 2.520238 3.959313 2.525778 2.526490 0.000000 4.001533 2.563415 1.545100 4.567508 4.564908 5.074698 0.000000 2.181452 1.111301 2.171041 2.794663 3.511621 2.706862 2.770113 0.000000 2.181396 1.111328 2.171166 3.511261 2.799573 2.702221 2.771303 1.776804 0.000000 2.904414 2.188074 1.107716 2.826552 3.526766 4.304374 2.175794 2.533611 3.093840 0.000000 2.905297 2.187888 1.107683 3.537493 2.820784 4.301926 2.175684 3.093582 2.532532 1.775435 0.000000 2.205621 2.788450 3.455679 1.106970 3.510312 2.798699 4.631198 2.562531 3.787415 3.018924 4.110028 0.000000 2.214813 2.870008 2.886302 1.105366 2.785119 3.507083 4.320069 3.235697 3.883314 2.278885 3.132188 1.789511 0.000000 2.200573 3.528998 4.197634 1.106721 2.800388 2.746618 5.645080 3.783048 4.354104 3.865174 4.426753 1.789034 1.784477 0.000000 2.200565 3.528968 4.193254 2.800373 1.106670 2.747215 5.642871 4.354556 3.786459 4.417679 3.861085 3.823113 3.147572 2.609117 0.000000 2.205529 2.788142 3.446430 3.510209 1.106989 2.799749 4.626339 3.789962 2.567935 4.097033 3.004774 4.375182 3.804619 3.823161 1.789242 0.000000 2.214445 2.869547 2.879547 2.784670 1.105311 3.507331 4.316813 3.880602 3.242651 3.116002 2.275778 3.804259 2.576198 3.147274 1.784652 1.789551 0.000000 2.206136 2.765617 4.236022 2.780192 3.503097 1.106755 5.170516 2.483093 3.051301 4.480781 4.818816 2.595842 3.816569 3.093564 3.773902 3.817512 4.379233 0.000000 2.206682 3.501612 4.826575 2.774873 2.776343 1.106517 6.062903 3.732883 3.729775 5.051710 5.050237 3.159341 3.785895 2.533078 2.534674 3.161663 3.786829 1.789798 0.000000 2.206686 2.766901 4.234503 3.502894 2.781240 1.106787 5.170486 3.059836 2.479553 4.819622 4.474167 3.817118 4.379786 3.773310 3.093875 2.597433 3.817568 1.789496 1.789757 0.000000 4.305538 2.827886 2.199517 5.178513 4.719883 5.193849 1.106618 3.132727 2.578132 3.103818 2.541500 5.313965 5.065362 6.211649 5.823557 4.516930 4.587189 5.356800 6.220647 5.050593 0.000000 4.841913 3.530692 2.205194 5.238753 5.235086 6.048317 1.105722 3.788647 3.790574 2.521508 2.523046 5.345054 4.781155 6.298911 6.295742 5.338434 4.776647 6.185942 6.985096 6.185378 1.787560 0.000000 4.303402 2.825888 2.199428 4.717970 5.174535 5.193433 1.106633 2.574639 3.131469 2.543206 3.103721 4.517158 4.584284 5.821736 6.207926 5.309596 5.059547 5.050196 6.219698 5.357938 1.785385 1.787592 0.000000 3.9639268 1.3698543 1.3527503 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= 102 102 102 102 102 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 2775 NPrTT= 13398 LenC2= 2732 LenP2D= 9939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.89D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -275.662983160338 -275.749820600531 -0.086837440193 -275.941669276181 -0.191848675651 -275.941955171155 -0.000285894974 -275.943123687276 -0.001168516121 -275.943125367744 -0.000001680468 -275.943341282137 -0.000215914393 -275.943341549952 -0.000000267815 -275.943341547920 0.000000002032 -275.943341571769 -0.000000023849 -275.943341571951 -0.000000000182 -275.943341571967 -0.000000000016 -275.943341571970 -0.000000000003 -275.943341572 13 2.746572092664e+02 -1.306843659684e+03 4.222446953361e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14815342. IVT= 51032 IEndB= 51032 NGot= 402653184 MDV= 388802522 LenX= 388802522 LenY= 388791677 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.92616516e-03 -1.02450930e-02 4.35337313e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003117016 0.003699628 0.000386203 0.003398934 -0.007197437 -0.001192005 0.001323232 0.003927163 0.000239236 -0.001553956 -0.001061703 0.001194260 -0.000881939 -0.001133252 -0.001237955 -0.000185294 0.000730662 0.000114144 -0.004732691 -0.001883246 0.000594102 0.000165986 0.003966206 0.006768707 -0.000028947 0.004725608 -0.006340680 0.001839227 -0.005846869 0.005377473 0.002590585 -0.005438069 -0.005670845 -0.001268968 0.003485820 0.006261936 -0.004357474 -0.005636280 0.000323317 0.006689246 -0.001599481 -0.000528770 0.006649078 -0.001314079 0.000129647 -0.001806145 0.003881659 -0.006035600 -0.004335866 -0.005504998 -0.000442610 -0.001086188 0.003932442 0.005884176 0.006403909 -0.002699745 -0.000177488 -0.001270063 0.004334924 -0.005619888 -0.001443056 0.004981861 -0.005318456 -0.007354987 -0.003219522 -0.000137209 -0.001871638 0.004868708 0.005428305 0.007354987 0.003862483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -275.945777955402 -275.945793899069 -0.000015943667 -275.945793898622 0.000000000447 -275.945793919459 -0.000000020837 -275.945793920153 -0.000000000694 -275.945793920174 -0.000000000021 -275.945793920175 -0.000000000002 -275.945793920 7 2.742865637279e+02 -1.299811540111e+03 4.189609095797e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14814376. IVT= 51032 IEndB= 51032 NGot= 402653184 MDV= 388802522 LenX= 388802522 LenY= 388791677 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 O O O O O 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 -9.904506 -9.883068 -9.880330 -9.876455 -9.873636 -9.873335 -9.873316 -0.737723 -0.683584 -0.606251 -0.606184 -0.597879 -0.521919 -0.464289 -0.406362 -0.398255 -0.380098 -0.377358 -0.350717 -0.337021 -0.334490 -0.312373 -0.310642 -0.308064 -0.293791 -0.280326 -0.264835 -0.262195 -0.257249 0.078162 0.094215 0.113766 0.118756 0.123387 0.131874 0.139019 0.145663 0.149675 0.157896 0.174144 0.176495 0.180095 0.193717 0.194404 0.197870 0.203312 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1.366790 1.077411 1.092182 1.260328 1.755066 2.050879 1.906755 1.802855 0.975033 1.624026 2.716011 1.843103 2.391097 1.765934 2.458553 2.075343 2.164797 1.653324 1.944222 2.184563 2.993175 3.142297 3.200233 3.196072 3.085013 3.131355 2.497775 2.660382 2.654798 2.646812 2.584743 2.584151 2.588751 2.578591 2.612034 2.710550 2.608277 2.684091 2.682723 2.837280 2.659345 2.827217 57.414600 57.406680 57.398396 57.399135 57.395566 57.384226 57.372885 2.742865637279D+02 PT312.800S 2017-04-17T01:31:36.000+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 C C C C C C C H H H H H H H H H H H H H H H H 0.341479 -0.375157 -0.406083 -0.744001 -0.746225 -0.732764 -0.700073 0.192213 0.189159 0.213468 0.214980 0.211585 0.218428 0.210443 0.210641 0.212338 0.217596 0.211572 0.211270 0.211626 0.210369 0.216828 0.210308 0.00000 -9.87333 -9.87332 -0.73772 -0.68358 -0.60625 -0.60618 -0.59788 -0.52192 -0.46429 -0.40636 -0.39826 -0.38010 -0.37736 -0.35072 -0.33702 -0.33449 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.17442 0.81408 0.72704 0.47547 0.85280 0.84820 0.84775 0.00729 -0.04079 -0.02940 1.17435 0.81417 0.72479 0.63176 0.85657 0.87288 0.91208 0.03291 0.13780 0.19824 1.17429 0.81427 0.72349 0.61425 0.85218 0.88307 0.91931 0.05163 0.15029 0.21228 1.17428 0.81428 0.72458 0.70542 0.91367 0.90128 0.88288 0.23126 0.20681 0.17444 1.17428 0.81428 0.72457 0.70565 0.91397 0.90390 0.88004 0.23139 0.21262 0.16850 1.17429 0.81424 0.72547 0.70271 0.89409 0.88531 0.91483 0.19833 0.17497 0.23368 1.17427 0.81435 0.72447 0.68869 0.87747 0.90438 0.91555 0.15518 0.20884 0.23104 0.51348 0.30260 0.51347 0.30252 0.51575 0.27707 0.51577 0.27680 0.51116 0.28095 0.51249 0.27295 0.51096 0.28218 0.51098 0.28225 0.51115 0.28096 0.51253 0.27266 0.51125 0.28050 0.51119 0.28068 0.51125 0.28049 0.51091 0.28046 0.51145 0.27402 0.51090 0.28050 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 C C C C C C C H H H H H H H H H H H H H H H H 0.323140 -0.355556 -0.395053 -0.728897 -0.729197 -0.717927 -0.694248 0.183927 0.184016 0.207182 0.207431 0.207887 0.214560 0.206853 0.206769 0.207891 0.214810 0.208246 0.208136 0.208268 0.208631 0.214534 0.208598 0.00000 -6.84635888e-04 -1.97686217e-03 -1.77270200e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0017 -0.0050 -0.0005 0.0053 -48.2536 -48.0137 -47.5940 0.0477 0.0070 -0.0164 -0.2998 -0.0599 0.3598 0.0477 0.0070 -0.0164 5.2291 -0.5837 0.7552 -1.5868 -3.2881 -0.0402 -1.5168 3.5397 -0.1078 0.0472 -977.0940 -271.7082 -253.1512 -0.1612 2.0912 1.9371 -0.6882 2.3684 -0.1221 -210.6314 -208.1375 -84.7067 -0.0759 0.7300 1.5210 0 -275.9457939 7.289E-9 2.017E-5 -0.2229208,-0.0445692,0.2674901,0.0354319,0.0052412,-0.0121968 C01 [X(C7H16)] -0.0006846 -0.0019769 -0.0001773 @ -0.000036038 -0.000010794 -0.000018082 0.000041230 0.000058668 -0.000009708 0.000023420 -0.000053647 -0.000013379 0.000014340 0.000046186 -0.000016760 0.000004960 0.000040478 0.000029601 -0.000027008 -0.000056460 -0.000003420 0.000005821 0.000030328 0.000016216 -0.000003688 0.000005556 0.000000055 -0.000010662 0.000007806 0.000007776 -0.000002992 0.000011412 0.000015244 -0.000023670 0.000016784 0.000002329 -0.000004919 -0.000014152 0.000009681 -0.000012119 -0.000024110 0.000001968 0.000015713 -0.000020605 0.000015450 0.000018532 -0.000015976 -0.000022001 0.000000901 -0.000006136 -0.000015615 0.000009355 -0.000015176 -0.000007160 0.000003293 0.000007933 0.000017038 0.000017224 -0.000008475 0.000001983 0.000001535 0.000006651 -0.000010804 -0.000001269 0.000006850 -0.000008052 -0.000023681 -0.000009692 -0.000005672 -0.000010279 -0.000003430 0.000013313 84.0749 AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000011542 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22418.inp" -scrdir="/scratch/" chk=000011542-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 000011542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000135 0.000029 0.016560 0.004888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.559285e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 330.6182826131 102 232 102 29 29 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 23 23 23 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 84.0749 AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562426 0.000000 2.649776 1.546181 0.000000 1.552396 2.563574 3.161483 0.000000 1.552464 2.563615 3.155875 2.536243 0.000000 1.553256 2.520237 3.959312 2.525778 2.526489 0.000000 4.001532 2.563416 1.545099 4.567508 4.564907 5.074697 0.000000 2.181452 1.111301 2.171041 2.794663 3.511621 2.706862 2.770113 0.000000 2.181396 1.111329 2.171166 3.511262 2.799573 2.702221 2.771303 1.776804 0.000000 2.904415 2.188074 1.107716 2.826553 3.526766 4.304374 2.175793 2.533611 3.093839 0.000000 2.905297 2.187888 1.107683 3.537493 2.820784 4.301925 2.175684 3.093582 2.532531 1.775435 0.000000 2.205621 2.788450 3.455679 1.106971 3.510312 2.798699 4.631197 2.562531 3.787416 3.018925 4.110028 0.000000 2.214814 2.870008 2.886302 1.105366 2.785119 3.507083 4.320069 3.235697 3.883315 2.278885 3.132189 1.789511 0.000000 2.200573 3.528997 4.197634 1.106720 2.800387 2.746617 5.645079 3.783048 4.354104 3.865175 4.426753 1.789034 1.784477 0.000000 2.200564 3.528967 4.193254 2.800373 1.106670 2.747214 5.642871 4.354556 3.786458 4.417679 3.861085 3.823113 3.147573 2.609116 0.000000 2.205528 2.788142 3.446430 3.510209 1.106989 2.799749 4.626339 3.789962 2.567935 4.097032 3.004774 4.375182 3.804619 3.823161 1.789241 0.000000 2.214446 2.869547 2.879548 2.784671 1.105311 3.507331 4.316814 3.880603 3.242652 3.116002 2.275778 3.804259 2.576199 3.147274 1.784652 1.789550 0.000000 2.206136 2.765617 4.236022 2.780192 3.503096 1.106754 5.170516 2.483093 3.051302 4.480781 4.818815 2.595842 3.816569 3.093563 3.773901 3.817512 4.379233 0.000000 2.206682 3.501611 4.826575 2.774873 2.776342 1.106517 6.062903 3.732883 3.729776 5.051710 5.050237 3.159340 3.785895 2.533077 2.534673 3.161663 3.786829 1.789798 0.000000 2.206686 2.766901 4.234503 3.502894 2.781240 1.106788 5.170486 3.059836 2.479554 4.819622 4.474167 3.817118 4.379787 3.773310 3.093874 2.597434 3.817568 1.789496 1.789757 0.000000 4.305538 2.827887 2.199518 5.178514 4.719883 5.193849 1.106619 3.132728 2.578132 3.103819 2.541501 5.313966 5.065363 6.211649 5.823557 4.516930 4.587190 5.356801 6.220647 5.050594 0.000000 4.841913 3.530693 2.205195 5.238754 5.235086 6.048317 1.105722 3.788648 3.790574 2.521508 2.523047 5.345054 4.781155 6.298912 6.295742 5.338435 4.776648 6.185942 6.985096 6.185379 1.787561 0.000000 4.303403 2.825889 2.199428 4.717971 5.174535 5.193433 1.106633 2.574639 3.131469 2.543207 3.103722 4.517159 4.584285 5.821737 6.207926 5.309596 5.059548 5.050197 6.219698 5.357938 1.785385 1.787591 0.000000 C7H16 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 84.0749 AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.9639272 1.3698544 1.3527504 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= 2775 NPrTT= 13398 LenC2= 2732 LenP2D= 9939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.89D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -275.680880602631 -275.761597262316 -0.080716659685 -275.944349061302 -0.182751798986 -275.944462598473 -0.000113537171 -275.945607541666 -0.001144943193 -275.945609090041 -0.000001548375 -275.945790114015 -0.000181023974 -275.945790363476 -0.000000249462 -275.945790360649 0.000000002827 -275.945790387049 -0.000000026399 -275.945790387194 -0.000000000146 -275.945790387215 -0.000000000020 -275.945790387213 0.000000000001 -275.945790387 13 2.742865744256e+02 -1.299811570314e+03 4.189609228880e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14814756. IVT= 51412 IEndB= 51412 NGot= 2818572288 MDV= 2804721246 LenX= 2804721246 LenY= 2804710401 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= 5253 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14817920. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.94D-15 1.39D-09 XBig12= 6.26D+01 2.40D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.94D-15 1.39D-09 XBig12= 2.53D+00 3.79D-01. 69 vectors produced by pass 2 Test12= 2.94D-15 1.39D-09 XBig12= 7.77D-03 1.48D-02. 67 vectors produced by pass 3 Test12= 2.94D-15 1.39D-09 XBig12= 1.49D-06 1.66D-04. 20 vectors produced by pass 4 Test12= 2.94D-15 1.39D-09 XBig12= 6.05D-11 9.37D-07. 2 vectors produced by pass 5 Test12= 2.94D-15 1.39D-09 XBig12= 1.46D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 296 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.432 0.380 71.923 -0.010 0.001 71.621 117.206 0.008 113.827 -0.011 0.004 115.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT373.500S 2017-04-17T02:48:27.000+02:00 -9.90451 -9.88307 -9.88033 -9.87645 -9.87363 -9.87333 -9.87332 -0.73772 -0.68358 -0.60625 -0.60619 -0.59788 -0.52192 -0.46429 -0.40636 -0.39826 -0.38010 -0.37736 -0.35072 -0.33702 -0.33449 -0.31237 -0.31064 -0.30806 -0.29379 -0.28033 -0.26484 -0.26219 -0.25725 0.07816 0.09421 0.11377 0.11876 0.12339 0.13187 0.13902 0.14566 0.14967 0.15790 0.17414 0.17650 0.18009 0.19372 0.19440 0.19787 0.20331 0.20879 0.23163 0.24213 0.24405 0.25756 0.27523 0.27687 0.29263 0.30119 0.31146 0.31276 0.33923 0.36970 0.37019 0.38398 0.39198 0.41119 0.43624 0.43728 0.43742 0.49895 0.51903 0.52566 0.55931 0.58313 0.67583 0.74862 0.87498 0.89030 0.95842 0.96105 0.98074 1.02349 1.03370 1.04854 1.06612 1.07227 1.10126 1.10340 1.13926 1.14671 1.17966 1.20209 1.22290 1.25268 1.28637 1.29881 1.31734 1.43748 22.48512 22.57883 22.64669 22.65199 22.65564 22.68101 22.69408 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 C C C C C C C H H H H H H H H H H H H H H H H 0.323152 -0.355551 -0.395041 -0.728905 -0.729205 -0.717918 -0.694258 0.183920 0.184017 0.207178 0.207429 0.207876 0.214562 0.206841 0.206785 0.207905 0.214811 0.208224 0.208131 0.208279 0.208633 0.214535 0.208598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.323152 0.012386 0.019566 -0.099625 -0.099704 -0.093284 -0.062491 0.00000 -6.86937656e-04 -1.99335494e-03 -3.15546835e-05 8.54317692e+01 3.80413958e-01 7.19228216e+01 -9.76583088e-03 5.00084937e-04 7.16209006e+01 -16.4086 -0.0006 0.0007 0.0007 8.4679 19.1654 56.0474 94.4890 182.3169 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 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