Gaussian 09 GINC-KIMIK2100 CBGUSER 000143166 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.107 0 1 AuxInfo=1/0/N:9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:22CCCCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1s5;s2;s2s7;s3;s4s9;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3531.inp" -scrdir="/scratch/" chk=000143166.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 2 3 5 6 4 7 8 9 11 12 10 13 14 6 15 16 8 17 18 10 19 20 21 22 1.5311 1.5124 1.4457 1.4415 1.5115 1.441 1.4446 1.5333 1.0976 1.0978 1.5329 1.0975 1.0979 1.3301 1.0602 1.0603 1.2998 1.0605 1.0603 1.5319 1.0958 1.0971 1.0958 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 4 4 1 1 1 9 9 11 2 2 2 10 10 13 1 6 1 5 2 8 2 7 3 3 3 10 10 19 4 4 4 9 9 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 5 6 5 6 4 7 8 7 8 9 11 12 11 12 12 10 13 14 13 14 14 15 15 16 16 17 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 114.0724 117.6506 121.942 117.3925 118.1816 114.342 121.7822 117.6035 118.4523 117.6006 110.551 108.9558 112.1293 109.3308 109.0813 106.689 110.4939 108.9584 112.1559 109.3527 109.089 106.6899 148.1956 149.3947 148.2595 149.0122 147.1541 149.4742 147.096 149.82 111.8677 109.4435 109.5755 109.5452 109.1693 107.1217 111.8663 109.4614 109.5725 109.5434 109.1589 107.1203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 3 2 3 1 1 1 7 7 7 8 8 8 1 4 1 4 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 15 17 3 3 3 19 19 19 20 20 20 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 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 7 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 6 6 4 4 4 4 4 4 4 4 4 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 8 10 10 10 10 10 10 10 10 10 4 7 8 4 7 8 4 7 8 9 11 12 9 11 12 9 11 12 15 15 16 16 10 13 14 10 13 14 10 13 14 17 17 18 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 16 18 4 21 22 4 21 22 4 21 22 -49.4264 157.0064 94.7058 93.9845 -59.5827 -121.8834 157.9413 4.3741 -57.9266 49.9743 -70.1949 171.9355 -93.5362 146.2946 28.425 -156.2927 83.5381 -34.3316 -68.8996 73.2965 76.8391 -74.7256 49.9758 -70.1868 171.9247 -155.5162 84.3211 -33.5673 -94.1574 145.6799 27.7915 77.4061 -75.1234 -69.4378 73.5215 -54.1394 -175.7383 67.075 65.8049 -55.794 -172.9808 -177.8758 60.5253 -56.6614 -54.0006 -175.6087 67.1977 65.9252 -55.6828 -172.8765 -177.7377 60.6542 -56.5394 -0.0328 -0.025 57.2445 178.8053 -64.1928 178.7848 -59.6544 57.3475 -64.2046 57.3562 174.3582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3504 LenP2D= 12990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00548 0.00639 0.00651 0.01393 0.01511 0.01519 0.01746 0.02248 0.02437 0.03024 0.03198 0.03911 0.04299 0.04848 0.05064 0.05511 0.05911 0.06679 0.08008 0.08043 0.08071 0.08171 0.08231 0.08429 0.09450 0.11148 0.12033 0.12688 0.15046 0.15551 0.16005 0.16009 0.16026 0.18364 0.18844 0.19905 0.20893 0.27817 0.28032 0.28502 0.29160 0.30384 0.30836 0.31301 0.33651 0.33921 0.33955 0.34000 0.34006 0.34055 0.34153 0.34191 0.34433 0.35267 0.38468 0.38482 0.38491 0.38837 0.44461 0.50597 RFO step: Lambda=-1.04213042D-06. 1 2 3 0.00229670 0.00000247 0.00000000 0.00000206 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.89862 2.90923 2.92615 2.91297 2.90920 2.91311 2.92603 2.92862 2.09994 2.09116 2.92867 2.09994 2.09121 2.51790 2.05455 2.05368 2.51787 2.05365 2.05452 2.92371 2.09334 2.09686 2.09333 2.09685 1.96179 2.08262 2.09019 2.10304 2.11029 1.96179 2.09014 2.08249 2.11038 2.10314 1.94708 1.89868 1.91805 1.89895 1.92938 1.86969 1.94705 1.89879 1.91808 1.89888 1.92937 1.86967 2.56712 2.59556 2.55961 2.59388 2.55795 2.59562 2.56523 2.59736 1.93892 1.92158 1.90567 1.92373 1.90633 1.86603 1.93881 1.92158 1.90569 1.92370 1.90642 1.86607 -0.91727 2.72807 1.69103 1.69104 -0.94681 -1.98385 2.72817 0.09032 -0.94673 0.92905 -1.16587 3.07540 -1.67227 2.51600 0.47408 -2.72292 1.46535 -0.57657 -1.26511 1.29956 1.29925 -1.29520 0.92925 -1.16562 3.07559 -2.72267 1.46565 -0.57633 -1.67197 2.51635 0.47437 1.29974 -1.29479 -1.26574 1.29887 -0.95801 -3.09406 1.14552 1.13674 -0.99931 -3.04291 -3.09789 1.04924 -0.99436 -0.95815 -3.09409 1.14544 1.13667 -0.99927 -3.04293 -3.09804 1.04921 -0.99445 -0.01973 -0.01954 0.97335 3.10806 -1.12981 3.10816 -1.04032 1.00500 -1.12979 1.00492 3.05024 -0.00021 -0.00020 0.00013 -0.00012 -0.00020 -0.00015 0.00014 0.00007 0.00004 -0.00004 0.00006 0.00004 -0.00005 -0.00004 -0.00004 -0.00003 -0.00006 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00008 -0.00002 -0.00004 -0.00003 -0.00003 0.00008 -0.00004 -0.00002 -0.00003 -0.00004 -0.00005 0.00005 0.00001 -0.00003 0.00003 -0.00002 -0.00005 0.00005 0.00001 -0.00003 0.00003 -0.00002 -0.00005 0.00013 -0.00021 0.00011 -0.00011 0.00000 0.00008 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00006 -0.00003 -0.00004 -0.00002 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00007 -0.00003 -0.00005 0.00001 -0.00004 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00087 -0.00085 0.00067 0.00033 -0.00080 0.00036 0.00074 -0.00014 -0.00006 -0.00031 -0.00017 -0.00006 -0.00031 -0.00008 -0.00027 -0.00027 -0.00031 -0.00025 -0.00025 0.00026 -0.00013 -0.00031 -0.00013 -0.00031 0.00083 -0.00032 -0.00050 -0.00031 -0.00020 0.00082 -0.00040 -0.00032 -0.00020 -0.00033 -0.00023 0.00009 0.00024 -0.00030 0.00023 -0.00003 -0.00026 -0.00004 0.00031 -0.00023 0.00022 0.00001 -0.00039 0.00041 -0.00077 0.00055 -0.00023 -0.00005 0.00018 -0.00020 0.00034 -0.00024 -0.00018 0.00043 -0.00039 0.00001 0.00040 -0.00026 -0.00021 0.00045 -0.00041 0.00001 0.00080 0.00042 0.00101 0.00107 0.00070 0.00129 0.00058 0.00020 0.00079 -0.00115 -0.00069 -0.00084 -0.00143 -0.00097 -0.00113 -0.00102 -0.00056 -0.00071 -0.00039 0.00025 0.00003 -0.00050 -0.00118 -0.00070 -0.00086 -0.00086 -0.00038 -0.00054 -0.00141 -0.00093 -0.00109 -0.00001 -0.00070 -0.00014 0.00045 0.00099 0.00038 0.00061 0.00075 0.00014 0.00037 0.00067 0.00006 0.00029 0.00098 0.00031 0.00058 0.00061 -0.00005 0.00021 0.00061 -0.00006 0.00021 -0.00001 0.00000 -0.00044 -0.00018 -0.00016 -0.00021 0.00004 0.00007 -0.00018 0.00007 0.00010 -0.00029 -0.00025 0.00036 -0.00036 -0.00027 -0.00044 0.00038 0.00040 0.00019 0.00005 0.00038 0.00020 0.00002 -0.00016 0.00008 0.00011 -0.00003 0.00012 0.00009 -0.00027 -0.00001 0.00030 -0.00001 0.00031 0.00051 -0.00005 -0.00033 -0.00025 -0.00021 0.00054 -0.00038 0.00001 -0.00025 -0.00030 -0.00009 0.00072 -0.00016 0.00004 -0.00033 -0.00016 -0.00013 0.00076 -0.00020 0.00006 -0.00030 -0.00016 -0.00041 0.00063 -0.00112 0.00083 -0.00051 0.00022 0.00028 0.00000 -0.00029 0.00012 0.00032 -0.00059 0.00038 0.00008 -0.00029 0.00016 0.00031 -0.00060 0.00037 0.00008 0.00147 0.00170 0.00182 0.00178 0.00201 0.00213 0.00159 0.00182 0.00194 -0.00099 -0.00146 -0.00159 -0.00138 -0.00184 -0.00198 -0.00115 -0.00161 -0.00174 -0.00015 0.00042 -0.00042 -0.00049 -0.00088 -0.00136 -0.00150 -0.00116 -0.00164 -0.00177 -0.00135 -0.00183 -0.00197 -0.00069 -0.00065 -0.00001 0.00064 -0.00048 0.00038 0.00002 0.00039 0.00125 0.00089 0.00002 0.00088 0.00052 -0.00057 0.00027 -0.00010 0.00032 0.00117 0.00080 -0.00001 0.00083 0.00047 -0.00002 -0.00008 0.00130 0.00089 0.00086 0.00085 0.00045 0.00041 0.00083 0.00042 0.00039 -0.00115 -0.00111 0.00103 -0.00003 -0.00107 -0.00008 0.00112 0.00027 0.00013 -0.00026 0.00021 0.00014 -0.00029 -0.00024 -0.00019 -0.00016 -0.00034 -0.00014 -0.00016 -0.00001 -0.00014 0.00000 -0.00013 0.00000 0.00134 -0.00037 -0.00083 -0.00056 -0.00041 0.00135 -0.00078 -0.00030 -0.00045 -0.00064 -0.00032 0.00081 0.00008 -0.00026 -0.00010 -0.00019 -0.00039 0.00072 0.00011 -0.00018 -0.00008 -0.00015 -0.00080 0.00104 -0.00189 0.00138 -0.00075 0.00016 0.00046 -0.00020 0.00006 -0.00011 0.00014 -0.00017 -0.00001 0.00009 0.00010 -0.00010 0.00010 -0.00014 -0.00004 0.00008 0.00227 0.00213 0.00283 0.00285 0.00272 0.00342 0.00216 0.00203 0.00273 -0.00214 -0.00215 -0.00243 -0.00281 -0.00281 -0.00310 -0.00217 -0.00217 -0.00246 -0.00055 0.00067 -0.00039 -0.00099 -0.00206 -0.00206 -0.00236 -0.00201 -0.00202 -0.00231 -0.00276 -0.00276 -0.00306 -0.00069 -0.00135 -0.00015 0.00108 0.00051 0.00076 0.00063 0.00114 0.00139 0.00126 0.00070 0.00095 0.00082 0.00040 0.00058 0.00048 0.00094 0.00112 0.00101 0.00060 0.00078 0.00067 -0.00002 -0.00008 0.00086 0.00071 0.00070 0.00064 0.00049 0.00048 0.00065 0.00050 0.00049 2.89747 2.90812 2.92718 2.91294 2.90813 2.91302 2.92716 2.92889 2.10006 2.09090 2.92888 2.10007 2.09091 2.51767 2.05436 2.05352 2.51753 2.05351 2.05436 2.92370 2.09320 2.09686 2.09320 2.09685 1.96313 2.08225 2.08937 2.10249 2.10988 1.96315 2.08936 2.08219 2.10993 2.10250 1.94676 1.89949 1.91814 1.89869 1.92928 1.86949 1.94666 1.89950 1.91820 1.89870 1.92928 1.86952 2.56632 2.59660 2.55772 2.59525 2.55720 2.59578 2.56569 2.59717 1.93898 1.92147 1.90581 1.92356 1.90632 1.86612 1.93891 1.92148 1.90579 1.92356 1.90638 1.86615 -0.91500 2.73020 1.69386 1.69389 -0.94409 -1.98043 2.73033 0.09234 -0.94400 0.92691 -1.16801 3.07297 -1.67508 2.51319 0.47098 -2.72508 1.46318 -0.57902 -1.26565 1.30023 1.29886 -1.29619 0.92719 -1.16768 3.07323 -2.72468 1.46363 -0.57864 -1.67473 2.51359 0.47131 1.29905 -1.29613 -1.26589 1.29995 -0.95750 -3.09330 1.14614 1.13788 -0.99792 -3.04165 -3.09719 1.05019 -0.99355 -0.95774 -3.09350 1.14592 1.13760 -0.99816 -3.04192 -3.09744 1.04999 -0.99378 -0.01975 -0.01962 0.97421 3.10876 -1.12911 3.10880 -1.03983 1.00548 -1.12914 1.00541 3.05073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000055 0.008683 0.002296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.880112e-06 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 2 3 5 6 4 7 8 9 11 12 10 13 14 6 15 16 8 17 18 10 19 20 21 22 1.5339 1.5395 1.5485 1.5415 1.5395 1.5415 1.5484 1.5498 1.1112 1.1066 1.5498 1.1112 1.1066 1.3324 1.0872 1.0868 1.3324 1.0867 1.0872 1.5472 1.1077 1.1096 1.1077 1.1096 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 3 3 1 1 1 4 4 1 1 1 9 9 11 2 2 2 10 10 13 1 6 1 5 2 8 2 7 3 3 3 10 10 19 4 4 4 9 9 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 5 6 5 6 4 7 8 7 8 9 11 12 11 12 12 10 13 14 13 14 14 15 15 16 16 17 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 112.4023 119.3254 119.7593 120.4956 120.9107 112.4026 119.756 119.318 120.9158 120.5011 111.5597 108.7864 109.8965 108.802 110.5451 107.1251 111.5579 108.7925 109.8981 108.7975 110.5445 107.1243 147.0851 148.7144 146.6549 148.6182 146.5597 148.7181 146.9768 148.8179 111.092 110.0985 109.1868 110.2215 109.2247 106.9158 111.0854 110.0983 109.1883 110.22 109.2297 106.9179 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 3 2 3 1 1 1 7 7 7 8 8 8 1 4 1 4 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 15 17 3 3 3 19 19 19 20 20 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 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 7 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 6 6 4 4 4 4 4 4 4 4 4 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 8 10 10 10 10 10 10 10 10 4 7 8 4 7 8 4 7 8 9 11 12 9 11 12 9 11 12 15 15 16 16 10 13 14 10 13 14 10 13 14 17 17 18 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 16 18 4 21 22 4 21 22 4 21 -52.5555 156.3068 96.8886 96.8895 -54.2481 -113.6663 156.3124 5.1747 -54.2435 53.2305 -66.7992 176.2075 -95.8139 144.1563 27.163 -156.0117 83.9586 -33.0348 -72.4852 74.4592 74.4417 -74.2095 53.2421 -66.7849 176.2183 -155.9972 83.9758 -33.0211 -95.797 144.176 27.1792 74.4697 -74.1858 -72.5216 74.4198 -54.8901 -177.2767 65.6334 65.1305 -57.2562 -174.3461 -177.4961 60.1172 -56.9727 -54.8978 -177.2781 65.6287 65.1262 -57.2541 -174.3473 -177.5044 60.1153 -56.9779 -1.1302 -1.1198 55.7689 178.0785 -64.7332 178.0843 -59.6061 57.5822 -64.7322 57.5774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 AuxInfo=1/0/N:9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:22CCCCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1s5;s2;s2s7;s3;s4s9;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531070 0.000000 1.512412 2.553545 0.000000 2.556674 1.511504 3.001318 0.000000 1.445667 2.547259 2.527695 3.429574 0.000000 1.441501 2.599502 2.534668 3.875898 1.330069 0.000000 2.597015 1.440952 3.869284 2.536988 3.212303 3.054077 0.000000 2.545727 1.444605 3.431187 2.528795 3.640742 3.201852 1.299787 0.000000 2.503265 2.930926 1.533258 2.538845 3.363257 3.804845 4.370851 3.999469 0.000000 2.934246 2.501354 2.539169 1.532890 3.995892 4.374001 3.802154 3.369251 1.531924 0.000000 2.137898 2.875027 1.097602 3.425965 3.371006 2.982670 4.070980 3.299897 2.160964 2.823811 0.000000 2.177954 3.508318 1.097814 3.989005 2.664497 2.703630 4.740500 4.401631 2.157916 3.480033 1.761249 0.000000 2.878783 2.137047 3.427681 1.097484 3.296754 4.083725 2.991311 3.368874 2.824736 2.160834 4.109283 4.238349 0.000000 3.510685 2.177535 3.988310 1.097888 4.400941 4.745099 2.704632 2.665123 3.479852 2.157748 4.235262 5.021792 1.761225 0.000000 2.412302 3.309469 3.307736 3.906833 1.060220 2.306642 3.891370 4.514336 3.844103 4.517697 4.270296 3.291105 3.471104 4.867314 0.000000 2.408710 3.407669 3.323379 4.798350 2.304640 1.060313 3.579243 3.645677 4.723291 5.286999 3.523624 3.367598 5.083251 5.585066 3.151583 0.000000 3.398099 2.401767 4.787513 3.319505 3.647001 3.574814 1.060460 2.277868 5.279078 4.716789 5.068739 5.575837 3.523801 3.364571 4.139585 3.988917 0.000000 3.300145 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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 O|O|O|O|O|O|O|O|O|O|O|O|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 -9.90307 -9.90259 -9.90202 -9.90115 -9.90079 -9.89981 -9.87510 -9.87500 -9.87062 -9.87029 -0.85095 -0.81676 -0.72106 -0.64832 -0.59760 -0.52500 -0.52246 -0.50502 -0.50159 -0.47783 -0.46472 -0.41863 -0.39987 -0.37547 -0.36078 -0.35931 -0.33880 -0.31261 -0.29758 -0.29435 -0.27729 -0.26223 -0.25061 -0.23224 -0.21773 -0.18864 -0.03379 -0.02761 0.09098 0.09600 0.10449 0.11090 0.11995 0.12531 0.13197 0.13862 0.14638 0.15153 0.16464 0.17089 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3.293891 3.066471 0.000000 2.660120 1.548390 3.549198 2.680906 3.796537 3.293695 1.332398 0.000000 2.554459 2.982741 1.549760 2.553580 3.553454 3.965426 4.522855 4.178799 0.000000 2.982821 2.554441 2.553660 1.549784 4.179044 4.522855 3.965475 3.553299 1.547160 0.000000 2.169507 2.846467 1.111238 3.398117 3.515968 3.129684 4.122199 3.371710 2.178692 2.826259 0.000000 2.180402 3.505986 1.106597 3.988542 2.773574 2.803119 4.800800 4.495363 2.197731 3.517187 1.784263 0.000000 2.846429 2.169574 3.397971 1.111239 3.371867 4.122220 3.130020 3.516096 2.826054 2.178656 4.079813 4.220523 0.000000 3.506017 2.180427 3.988630 1.106619 4.495506 4.800797 2.803227 2.773738 3.517149 2.197762 4.220813 5.034720 1.784272 0.000000 2.531065 3.461419 3.493129 4.068677 1.087222 2.330957 4.005509 4.702234 4.078571 4.741988 4.448631 3.448111 3.593421 4.998292 0.000000 2.521123 3.465801 3.488661 4.883983 2.329972 1.086760 3.555499 3.691401 4.901872 5.445918 3.690741 3.498234 5.138877 5.642188 3.189349 0.000000 3.465090 2.520570 4.883390 3.487879 3.690521 3.555031 1.086743 2.330501 5.445091 4.901208 5.138574 5.641496 3.689817 3.497641 4.205667 3.926045 0.000000 3.460417 2.530306 4.067028 3.492071 4.701816 4.005050 2.331504 1.087205 4.740006 4.076685 3.591536 4.996793 4.447904 3.447477 5.671686 4.206847 3.191304 0.000000 3.512621 3.992285 2.192880 3.516267 4.505843 4.824504 5.530191 5.030521 1.107748 2.192168 2.498507 2.541361 3.834539 4.363060 5.015068 5.677039 6.493031 5.432078 0.000000 2.839243 3.382699 2.182500 2.827824 3.367792 4.124687 4.848318 4.792791 1.109613 2.180711 3.092500 2.508201 2.646714 3.840393 3.597424 5.147077 5.628590 5.512381 1.781471 0.000000 3.992337 3.512601 3.516300 2.192896 5.030749 5.530184 4.824583 4.505734 2.192146 1.107742 3.834732 4.363030 2.498440 2.541368 5.434242 6.493760 5.676300 5.013274 2.533230 2.505837 0.000000 3.382792 2.839203 2.828013 2.182535 4.793008 4.848282 4.124625 3.367570 2.180771 1.109605 2.647069 3.840586 3.092485 2.508278 5.514109 5.629654 5.146647 3.595214 2.505966 3.093682 1.781485 0.000000 1.8173729 1.4748226 1.0003246 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3496 LenP2D= 12840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.261162380535 -387.326182268567 -0.065019888033 -387.473655514350 -0.147473245783 -387.477978447411 -0.004322933061 -387.480093876213 -0.002115428801 -387.480729101103 -0.000635224891 -387.480745794305 -0.000016693201 -387.480747859630 -0.000002065325 -387.480847762712 -0.000099903081 -387.480847854274 -0.000000091562 -387.480847836581 0.000000017693 -387.480847915285 -0.000000078704 -387.480847919175 -0.000000003891 -387.480847919230 -0.000000000054 -387.480847919272 -0.000000000042 -387.480847919272 0.000000000000 -387.480847919 16 3.865393237776e+02 -1.933306346663e+03 6.424081239435e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31114344. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61380201e-02 9.32261701e-03 -3.44916840e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.064587969 0.045788262 -0.013322295 0.063969798 -0.045412773 0.013058743 0.013404943 0.007366905 -0.004136095 0.012790575 -0.007120548 0.003967453 -0.032273305 -0.028970997 0.021369746 -0.041272351 -0.021534254 0.010500120 -0.058284866 0.019209056 0.024104287 -0.014466585 0.030429993 -0.055453897 0.003584490 0.000741023 -0.004037519 0.003840732 -0.000701727 0.003940566 0.002020285 0.002646360 -0.008947043 -0.004361601 -0.005503911 0.000695354 0.002184184 -0.002578603 0.009048623 -0.004339678 0.005468854 -0.000633189 0.000562853 -0.006838035 0.016800322 -0.013750234 -0.004517359 -0.010659858 -0.013762758 0.004630159 0.010371942 0.000222653 0.006906304 -0.016681521 0.007455211 -0.002745947 -0.002370329 0.000235910 -0.003446126 0.007290945 0.007468894 0.002757276 0.002363428 0.000182880 0.003426090 -0.007269784 0.064587969 0.020719033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -387.510870184617 -387.510879102385 -0.000008917768 -387.510878050207 0.000001052178 -387.510879687882 -0.000001637674 -387.510879737841 -0.000000049960 -387.510879740346 -0.000000002505 -387.510879741002 -0.000000000656 -387.510879740996 0.000000000006 -387.510879741 8 3.854071202138e+02 -1.904674615949e+03 6.288394591768e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31111860. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O 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 -9.915692 -9.915578 -9.911004 -9.910930 -9.909662 -9.909589 -9.882146 -9.882065 -9.879879 -9.879873 -0.810904 -0.775101 -0.715369 -0.643613 -0.600960 -0.521064 -0.515301 -0.496975 -0.496681 -0.470926 -0.454110 -0.413247 -0.388717 -0.374277 -0.355858 -0.349923 -0.333915 -0.311008 -0.299038 -0.288479 -0.277354 -0.263709 -0.237417 -0.225227 -0.217639 -0.200947 -0.033361 -0.027516 0.070986 0.075441 0.095702 0.098968 0.107738 0.121307 0.129165 0.131611 0.134948 0.144755 0.160513 0.164846 0.170894 0.178070 0.181302 0.188856 0.202171 0.208837 0.209613 0.221035 0.224964 0.233747 0.258747 0.274530 0.275770 0.285575 0.299743 0.320937 0.322395 0.328473 0.341951 0.356513 0.368290 0.378104 0.383195 0.396459 0.411340 0.416801 0.428955 0.464387 0.477162 0.489655 0.493812 0.523104 0.531710 0.554370 0.562637 0.578602 0.592776 0.661208 0.663669 0.686304 0.689973 0.773838 0.777406 0.868020 0.895479 0.922006 0.949285 0.958306 0.973904 1.021315 1.025207 1.095480 1.100311 1.124209 1.153141 1.179085 1.182505 1.192877 1.218609 1.280365 1.299742 1.333541 1.408007 1.426800 22.341498 22.478547 22.530573 22.602542 22.632478 22.669633 22.670977 22.686655 22.695386 22.703961 15.959949 15.958488 15.954243 15.954494 15.956393 15.956498 15.959206 15.957739 15.956868 15.957385 1.521907 1.639240 1.353858 1.439122 1.509856 1.382797 1.306035 1.296653 1.329041 1.181405 1.065612 1.019629 1.019131 1.080646 1.210379 1.131301 1.111386 1.210716 1.309501 1.216198 1.153238 1.258444 1.351616 1.313033 1.373459 1.348093 1.252033 1.268086 1.507793 1.247386 0.874047 1.155449 1.211195 1.081960 1.107969 1.129648 1.312032 1.015407 1.027717 1.022749 1.091125 1.159100 1.341943 1.316230 1.281935 1.250013 1.389757 1.203458 1.241006 1.014289 1.446464 1.392758 1.198337 1.460832 1.174391 1.289041 1.598500 1.466911 1.568658 1.575954 1.384898 1.350846 2.151287 2.151454 1.908129 2.418091 2.217369 1.598158 2.233429 2.792035 2.233817 2.208689 1.827768 2.110812 1.796091 2.096271 1.662451 1.802362 3.146397 2.420891 3.020274 1.912514 2.035972 2.714556 2.963538 3.001204 2.929522 2.907724 3.116754 3.138724 2.997449 2.666376 2.694952 2.587692 2.624927 2.746705 2.815295 2.752945 3.074406 2.700909 2.822069 2.853203 2.771758 2.896186 57.413822 57.380732 57.403408 57.405215 57.412334 57.404840 57.384608 57.389366 57.384756 57.389781 3.854071202138D+02 PT405.500S 2017-07-17T14:27:01.000+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 C C C C C C C C C C H H H H H H H H H H H H 0.362005 0.362879 -0.520464 -0.522802 -0.374627 -0.422769 -0.419598 -0.371423 -0.411506 -0.410756 0.204710 0.207430 0.204838 0.207289 0.274096 0.271248 0.270423 0.273241 0.206914 0.201074 0.206883 0.200915 0.00000 -9.90959 -9.88215 -9.88207 -9.87988 -9.87987 -0.81090 -0.77510 -0.71537 -0.64361 -0.60096 -0.52106 -0.51530 -0.49698 -0.49668 -0.47093 -0.45411 -0.41325 -0.38872 -0.37428 -0.35586 -0.34992 -0.33392 -0.31101 -0.29904 -0.28848 -0.27735 -0.26371 -0.23742 -0.22523 -0.21764 -0.20095 -0.03336 -0.02752 0.07099 0.07544 0.09570 0.09897 0.10774 0.12131 0.12917 0.13161 0.13495 0.14475 0.16051 0.16485 0.17089 0.17807 0.18130 0.18886 0.20217 0.20884 0.20961 0.22104 0.22496 0.23375 0.25875 0.27453 0.27577 0.28557 0.29974 0.32094 0.32240 0.32847 0.34195 0.35651 0.36829 0.37810 0.38319 0.39646 0.41134 0.41680 0.42895 0.46439 0.47716 0.48965 0.49381 0.52310 0.53171 0.55437 0.56264 0.57860 0.59278 0.66121 0.66367 0.68630 0.68997 0.77384 0.77741 0.86802 0.89548 0.92201 0.94928 0.95831 0.97390 1.02131 1.02521 1.09548 1.10031 1.12421 1.15314 1.17908 1.18250 1.19288 1.21861 1.28037 1.29974 1.33354 1.40801 1.42680 22.34150 22.47855 22.53057 22.60254 22.63248 22.66963 22.67098 22.68665 22.69539 22.70396 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 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-0.13679 -0.40249 -1.19425 -0.19981 -0.03720 -0.35100 -0.08289 1.21947 0.79744 0.13359 -0.24675 -1.76516 0.82105 0.61139 0.27620 -1.04094 -0.47838 0.61575 0.52340 0.69823 -1.22587 0.55494 1.04033 -1.32160 -1.36630 0.99894 -1.10466 -1.34045 0.18389 0.19934 0.66182 -0.29572 0.08198 0.20053 -0.08830 0.02596 -0.06744 -0.06492 -0.03639 -0.04375 0.03594 -0.08325 -0.08324 0.06362 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 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 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 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 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 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 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 1.17436 0.81407 0.73740 0.47558 0.84820 0.85677 0.86911 -0.06027 -0.04933 0.07311 1.17436 0.81407 0.73734 0.47558 0.84769 0.85707 0.86949 -0.06139 -0.04851 0.07339 1.17431 0.81414 0.72543 0.64947 0.85650 0.91009 0.89159 0.05909 0.21549 0.18559 1.17431 0.81414 0.72542 0.64948 0.85659 0.91002 0.89157 0.05911 0.21549 0.18559 1.17444 0.81414 0.75709 0.53580 0.87482 0.79173 0.91095 0.15278 0.19787 0.12993 1.17442 0.81413 0.75517 0.54880 0.86333 0.80063 0.92055 0.17927 0.19898 0.09989 1.17442 0.81413 0.75519 0.54880 0.86354 0.80015 0.92076 0.17920 0.19909 0.09978 1.17444 0.81414 0.75712 0.53575 0.87498 0.79128 0.91123 0.15273 0.19806 0.12974 1.17431 0.81425 0.72375 0.62735 0.88185 0.86342 0.90464 0.14142 0.07955 0.18757 1.17431 0.81425 0.72375 0.62736 0.88187 0.86353 0.90449 0.14128 0.07996 0.18730 0.51215 0.28823 0.51390 0.28229 0.51215 0.28822 0.51389 0.28232 0.50465 0.24024 0.50478 0.23990 0.50478 0.23991 0.50465 0.24022 0.51521 0.28064 0.51325 0.29130 0.51522 0.28064 0.51325 0.29130 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 C C C C C C C C C C H H H H H H H H H H H H 0.260996 0.260907 -0.481700 -0.481702 -0.339546 -0.355163 -0.355055 -0.339479 -0.398098 -0.398108 0.199624 0.203817 0.199635 0.203795 0.255119 0.255312 0.255315 0.255137 0.204143 0.195456 0.204145 0.195450 0.00000 -5.67745554e-02 -7.57966612e-05 2.24223152e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1443 -0.0002 0.0006 0.1443 -58.7801 -60.6499 -56.5931 0.0074 0.0001 -1.2740 -0.1058 -1.9755 2.0813 0.0074 0.0001 -1.2740 -19.5087 0.0090 0.0650 -6.6251 -0.0165 0.0365 -8.7930 0.0119 0.0193 -1.6861 -865.0424 -716.6245 -220.2555 -0.1155 0.3911 -0.0910 -1.4683 0.5475 -18.6371 -255.1579 -179.7763 -137.9689 17.5260 0.2500 -0.1790 0 -387.5108797 7.755E-9 1.115E-4 -0.0786327,-1.4687518,1.5473845,0.0054844,0.0000633,-0.9471917 C01 [X(C10H12)] -0.0567746 -0.0000758 0.0002242 @ 0.000230573 0.000288744 -0.000211273 0.000189281 -0.000293291 0.000209583 -0.000319693 -0.000063138 0.000038124 -0.000307615 0.000084060 -0.000040022 -0.000212261 -0.000164068 -0.000003688 0.000055524 -0.000059088 0.000224862 0.000134070 -0.000012476 -0.000142545 -0.000093968 0.000126268 -0.000013299 0.000056712 0.000028583 0.000020483 0.000044269 -0.000030054 -0.000016206 0.000049038 -0.000021400 -0.000056514 0.000004174 0.000040970 -0.000001929 0.000044229 0.000019569 0.000058367 0.000003397 -0.000049712 0.000001402 0.000073779 0.000041409 -0.000028366 0.000077075 0.000105553 -0.000108086 0.000027874 -0.000050032 0.000030203 -0.000029852 0.000006675 0.000041728 -0.000018092 0.000025420 -0.000003396 0.000004390 -0.000015758 0.000013957 -0.000015715 -0.000024312 0.000002337 0.000002809 0.000016078 -0.000015722 120.107 AuxInfo=1/0/N:9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:22CCCCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1s5;s2;s2s7;s3;s4s9;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000143166 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:22CCCCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1s5;s2;s2s7;s3;s4s9;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32507.inp" -scrdir="/scratch/" chk=000143166-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 000143166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000319 0.000116 0.014176 0.005023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.876528e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.9171231826 124 288 124 36 36 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 22 22 22 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 0 120.107 AuxInfo=1/0/N:9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:22CCCCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1s5;s2;s2s7;s3;s4s9;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.533886 0.000000 1.539497 2.553970 0.000000 2.553962 1.539483 2.986269 0.000000 1.548450 2.660272 2.680897 3.549345 0.000000 1.541477 2.660109 2.680361 3.953764 1.332417 0.000000 2.660127 1.541549 3.953796 2.680479 3.293891 3.066472 0.000000 2.660121 1.548390 3.549199 2.680906 3.796537 3.293696 1.332398 0.000000 2.554460 2.982741 1.549759 2.553579 3.553454 3.965426 4.522855 4.178799 0.000000 2.982822 2.554442 2.553661 1.549784 4.179044 4.522855 3.965476 3.553299 1.547161 0.000000 2.169508 2.846467 1.111238 3.398117 3.515968 3.129684 4.122199 3.371711 2.178692 2.826259 0.000000 2.180401 3.505986 1.106596 3.988542 2.773575 2.803119 4.800800 4.495363 2.197732 3.517187 1.784262 0.000000 2.846429 2.169575 3.397971 1.111239 3.371867 4.122221 3.130020 3.516096 2.826054 2.178657 4.079814 4.220524 0.000000 3.506018 2.180427 3.988630 1.106619 4.495506 4.800798 2.803227 2.773739 3.517149 2.197762 4.220813 5.034719 1.784272 0.000000 2.531064 3.461419 3.493129 4.068676 1.087222 2.330957 4.005509 4.702234 4.078570 4.741988 4.448631 3.448111 3.593421 4.998291 0.000000 2.521123 3.465801 3.488661 4.883983 2.329973 1.086760 3.555499 3.691402 4.901872 5.445918 3.690741 3.498234 5.138878 5.642189 3.189350 0.000000 3.465090 2.520570 4.883390 3.487879 3.690520 3.555031 1.086743 2.330501 5.445091 4.901208 5.138574 5.641496 3.689816 3.497641 4.205667 3.926045 0.000000 3.460418 2.530306 4.067029 3.492072 4.701817 4.005050 2.331504 1.087205 4.740007 4.076686 3.591536 4.996793 4.447905 3.447478 5.671686 4.206848 3.191304 0.000000 3.512621 3.992286 2.192880 3.516267 4.505843 4.824504 5.530191 5.030522 1.107748 2.192169 2.498507 2.541361 3.834540 4.363060 5.015068 5.677040 6.493031 5.432079 0.000000 2.839244 3.382700 2.182500 2.827825 3.367793 4.124688 4.848318 4.792792 1.109613 2.180712 3.092500 2.508202 2.646715 3.840394 3.597424 5.147078 5.628590 5.512383 1.781471 0.000000 3.992337 3.512601 3.516299 2.192895 5.030749 5.530184 4.824583 4.505734 2.192146 1.107742 3.834732 4.363030 2.498441 2.541368 5.434242 6.493760 5.676299 5.013274 2.533230 2.505837 0.000000 3.382793 2.839204 2.828013 2.182536 4.793008 4.848283 4.124626 3.367570 2.180772 1.109605 2.647070 3.840586 3.092486 2.508278 5.514109 5.629655 5.146648 3.595214 2.505967 3.093683 1.781485 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:22CCCCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1s5;s2;s2s7;s3;s4s9;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8173725 1.4748224 1.0003244 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= 3570 NPrTT= 18012 LenC2= 3496 LenP2D= 12840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.321878431361 -387.378027406965 -0.056148975604 -387.502360081986 -0.124332675021 -387.506787773640 -0.004427691654 -387.510334207731 -0.003546434091 -387.510703664366 -0.000369456635 -387.510737222030 -0.000033557664 -387.510739059325 -0.000001837295 -387.510894867861 -0.000155808536 -387.510895074500 -0.000000206639 -387.510895071030 0.000000003470 -387.510895079540 -0.000000008510 -387.510895080775 -0.000000001235 -387.510895081012 -0.000000000237 -387.510895081018 -0.000000000007 -387.510895081026 -0.000000000008 -387.510895081 16 3.854070597534e+02 -1.904674492164e+03 6.288394141474e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31112068. IVT= 66666 IEndB= 66666 NGot= 2818572288 MDV= 2788470498 LenX= 2788470498 LenY= 2788454681 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31113510. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.59D-15 1.45D-09 XBig12= 1.41D+02 5.41D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.59D-15 1.45D-09 XBig12= 4.88D+01 2.08D+00. 66 vectors produced by pass 2 Test12= 4.59D-15 1.45D-09 XBig12= 1.69D-01 7.42D-02. 66 vectors produced by pass 3 Test12= 4.59D-15 1.45D-09 XBig12= 4.62D-05 9.94D-04. 35 vectors produced by pass 4 Test12= 4.59D-15 1.45D-09 XBig12= 2.77D-09 6.55D-06. 3 vectors produced by pass 5 Test12= 4.59D-15 1.45D-09 XBig12= 1.45D-13 5.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.780 0.001 93.869 -0.005 5.527 90.091 166.811 0.008 144.294 -0.014 18.814 192.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.799S 2017-07-17T14:28:26.000+02:00 -9.91569 -9.91558 -9.91100 -9.91093 -9.90966 -9.90959 -9.88215 -9.88207 -9.87988 -9.87987 -0.81090 -0.77510 -0.71537 -0.64361 -0.60096 -0.52106 -0.51530 -0.49698 -0.49668 -0.47093 -0.45411 -0.41325 -0.38872 -0.37428 -0.35586 -0.34992 -0.33392 -0.31101 -0.29904 -0.28848 -0.27735 -0.26371 -0.23742 -0.22523 -0.21764 -0.20095 -0.03336 -0.02752 0.07098 0.07544 0.09571 0.09897 0.10774 0.12131 0.12916 0.13161 0.13495 0.14475 0.16051 0.16485 0.17089 0.17807 0.18130 0.18886 0.20217 0.20884 0.20961 0.22104 0.22497 0.23375 0.25875 0.27453 0.27577 0.28557 0.29974 0.32093 0.32239 0.32847 0.34196 0.35650 0.36830 0.37811 0.38320 0.39646 0.41134 0.41680 0.42895 0.46438 0.47716 0.48966 0.49381 0.52310 0.53171 0.55437 0.56263 0.57860 0.59278 0.66121 0.66367 0.68630 0.68997 0.77383 0.77740 0.86802 0.89548 0.92201 0.94929 0.95831 0.97390 1.02132 1.02521 1.09548 1.10031 1.12421 1.15314 1.17908 1.18250 1.19288 1.21860 1.28036 1.29974 1.33354 1.40801 1.42680 22.34150 22.47855 22.53057 22.60254 22.63248 22.66963 22.67098 22.68665 22.69539 22.70396 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 C C C C C C C C C C H H H H H H H H H H H H 0.261002 0.260917 -0.481742 -0.481737 -0.339548 -0.355158 -0.355049 -0.339481 -0.398103 -0.398124 0.199641 0.203823 0.199650 0.203800 0.255126 0.255308 0.255311 0.255140 0.204146 0.195466 0.204150 0.195462 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.261002 0.260917 -0.078277 -0.078288 -0.084422 -0.099850 -0.099738 -0.084341 0.001509 0.001488 0.00000 5.67992807e-02 6.96690771e-05 -1.28093353e-04 1.04780301e+02 1.12600671e-03 9.38685692e+01 -4.78992153e-03 5.52650546e+00 9.00905726e+01 0.0007 0.0008 0.0008 9.5926 12.6236 16.6525 85.7481 131.9343 213.6925 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 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