Gaussian 09 GINC-KIMIK2031 CBGUSER 000140034 EM64L-G09RevD.01 15-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 112.0883 0 1 AuxInfo=1/0/N:9,5,6,3,4,7,8,1,2/E:(4,5)(6,7)(8,9)/CRV:8.2,9.2/rA:17N2N2CCCCCCCHHHHHHHH/rB:s1;;s3;s3s4;;s1s3s6;s2s4s6;s5s6;s3;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23793.inp" -scrdir="/scratch/" chk=000140034.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 8 9 9 2 7 8 4 5 7 10 5 8 11 9 12 7 8 9 13 14 15 16 17 1.2688 1.4778 1.4777 1.4871 1.4908 1.5188 1.0715 1.4908 1.5188 1.0715 1.5047 1.0719 1.55 1.5501 1.5445 1.0912 1.0915 1.0914 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 5 5 7 3 3 5 5 8 3 3 4 4 9 7 7 7 8 8 9 1 1 1 3 3 6 2 2 2 4 4 6 5 5 5 6 6 16 1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 7 10 7 10 10 8 11 8 11 11 9 12 9 12 12 8 9 13 9 13 13 3 6 14 6 14 14 4 6 15 6 15 15 6 16 17 16 17 17 108.4775 108.4906 103.685 122.0167 109.4006 124.6985 120.8383 103.687 122.0088 109.4021 124.7027 120.8386 108.138 122.9568 108.1333 122.9521 120.0797 90.7175 105.7945 116.0389 105.7909 116.0354 118.552 108.1733 101.8792 115.6047 96.8007 115.9278 116.0742 108.1723 101.8738 115.6082 96.7979 115.9326 116.0729 96.5975 111.9723 111.9671 112.3588 112.3614 110.8993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 2 2 2 1 1 1 7 7 10 10 7 7 10 10 4 4 4 5 5 5 10 10 10 8 8 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 12 12 12 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 7 7 7 8 8 8 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 3 6 14 4 6 15 8 11 8 11 9 12 9 12 1 6 14 1 6 14 1 6 14 9 12 9 12 2 6 15 2 6 15 2 6 15 6 16 17 6 16 17 6 16 17 1 3 14 1 3 14 1 3 14 2 4 15 2 4 15 2 4 15 5 16 17 5 16 17 5 16 17 -0.0018 68.1454 -33.1819 -159.971 -68.1397 33.1822 159.9678 0.0002 140.7532 -140.759 -0.0059 -5.8835 -153.1234 148.9228 1.6829 -64.9546 39.9576 163.3362 -127.6679 -22.7556 100.623 76.3866 -178.7012 -55.3225 5.8914 153.1157 -148.9289 -1.7046 64.9501 -39.9551 -163.3325 127.6588 22.7537 -100.6238 -76.3811 178.7138 55.3363 31.6512 149.0124 -85.7112 -31.6628 85.6984 -149.0253 -179.9974 -62.6361 62.6402 47.6225 -62.6242 174.1058 154.2632 44.0165 -79.2535 -72.0254 177.7279 54.4579 -47.621 62.6228 -174.1038 -154.2651 -44.0213 79.2521 72.03 -177.7263 -54.4529 -47.6775 -164.7325 69.3725 47.6886 -69.3664 164.7386 -179.9988 62.9463 -62.9487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2466 LenP2D= 9662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01203 0.01302 0.01797 0.01828 0.01977 0.02550 0.02828 0.02904 0.04019 0.04542 0.05364 0.05612 0.05689 0.05831 0.06192 0.06413 0.06741 0.08065 0.08192 0.08270 0.10416 0.11049 0.11776 0.15614 0.16290 0.16461 0.19020 0.20902 0.24167 0.25882 0.27235 0.27590 0.28592 0.31461 0.31762 0.33093 0.34396 0.34413 0.34645 0.34657 0.34671 0.37005 0.37044 0.37135 0.65385 RFO step: Lambda=-2.03295498D-05. 1 2 3 0.00124241 0.00000310 0.00000000 0.00000710 0.00000620 0.00000620 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.45296 2.90607 2.90603 2.92327 2.92139 2.94427 2.05964 2.92139 2.94427 2.05964 2.89878 2.06288 2.97156 2.97159 2.90559 2.07626 2.07257 2.07257 2.08869 2.08869 1.88550 1.88546 1.79839 2.15177 1.88553 2.16581 2.12782 1.79839 2.15178 1.88554 2.16581 2.12782 1.87192 2.12623 1.87193 2.12623 2.13714 1.59448 1.85355 2.01710 1.85355 2.01709 2.06491 1.85443 1.80238 1.93527 1.69817 2.04908 2.09129 1.85442 1.80242 1.93526 1.69816 2.04908 2.09128 1.70824 1.96490 1.96490 1.96449 1.96449 1.89365 0.00005 1.22167 -0.55527 -2.81646 -1.22176 0.55518 2.81638 0.00000 2.50015 -2.50014 0.00001 -0.09441 -2.68877 2.57749 -0.01688 -1.16096 0.69192 2.94573 -2.24846 -0.39559 1.85822 1.35049 -3.07982 -0.82600 0.09439 2.68877 -2.57748 0.01689 1.16100 -0.69192 -2.94571 2.24851 0.39559 -1.85820 -1.35046 3.07981 0.82602 0.55142 2.61937 -1.51653 -0.55141 1.51654 -2.61937 3.14159 -1.07364 1.07363 0.80009 -1.09651 2.96203 2.67296 0.77637 -1.44829 -1.28276 3.10384 0.87918 -0.80008 1.09651 -2.96204 -2.67295 -0.77636 1.44828 1.28276 -3.10383 -0.87919 -0.84056 -2.90883 1.22770 0.84055 -1.22771 2.90882 3.14159 1.07332 -1.07333 -0.00193 0.00115 0.00115 -0.00027 -0.00017 -0.00082 -0.00023 -0.00017 -0.00082 -0.00023 -0.00056 -0.00025 -0.00071 -0.00071 0.00029 -0.00011 -0.00006 -0.00006 -0.00011 -0.00011 0.00007 0.00009 -0.00002 -0.00009 0.00001 -0.00012 0.00013 -0.00002 -0.00009 0.00001 -0.00012 0.00013 0.00002 -0.00017 0.00002 -0.00017 0.00020 0.00011 -0.00009 0.00006 -0.00009 0.00006 -0.00004 -0.00001 -0.00022 0.00008 0.00013 0.00000 -0.00001 -0.00001 -0.00022 0.00008 0.00013 0.00000 -0.00001 -0.00016 0.00006 0.00006 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00006 0.00005 0.00000 0.00007 -0.00005 0.00000 0.00009 -0.00009 0.00000 -0.00003 -0.00020 0.00005 -0.00011 0.00007 -0.00012 -0.00003 0.00005 -0.00013 -0.00004 0.00006 -0.00013 -0.00004 0.00003 0.00020 -0.00005 0.00011 -0.00008 0.00012 0.00003 -0.00006 0.00014 0.00004 -0.00006 0.00013 0.00004 -0.00002 -0.00006 0.00002 0.00002 -0.00002 0.00006 0.00000 -0.00004 0.00004 0.00014 0.00016 0.00005 0.00007 0.00009 -0.00002 -0.00001 0.00001 -0.00010 -0.00014 -0.00016 -0.00005 -0.00007 -0.00009 0.00002 0.00001 -0.00001 0.00010 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00101 0.00499 0.00499 0.00111 0.00274 -0.00121 -0.00041 0.00273 -0.00121 -0.00041 -0.00143 -0.00041 -0.00347 -0.00347 -0.00040 -0.00020 -0.00018 -0.00018 0.00016 0.00016 -0.00061 -0.00066 -0.00034 0.00092 -0.00151 -0.00126 0.00150 -0.00034 0.00093 -0.00151 -0.00126 0.00149 -0.00043 -0.00218 -0.00043 -0.00217 0.00341 0.00171 -0.00029 0.00030 -0.00028 0.00031 -0.00114 -0.00060 -0.00051 -0.00412 0.00108 0.00124 0.00306 -0.00061 -0.00048 -0.00414 0.00108 0.00123 0.00307 0.00022 0.00001 0.00001 0.00092 0.00092 -0.00179 0.00004 0.00090 0.00009 -0.00078 -0.00097 -0.00015 0.00074 0.00000 0.00328 -0.00327 0.00000 0.00092 -0.00164 -0.00136 -0.00392 -0.00106 -0.00136 0.00405 -0.00118 -0.00148 0.00393 0.00190 0.00160 0.00701 -0.00093 0.00165 0.00136 0.00394 0.00109 0.00136 -0.00406 0.00121 0.00148 -0.00394 -0.00188 -0.00161 -0.00703 -0.00042 0.00076 -0.00160 0.00043 0.00161 -0.00075 0.00000 0.00118 -0.00118 0.00092 0.00134 -0.00294 0.00112 0.00154 -0.00274 -0.00048 -0.00006 -0.00434 -0.00091 -0.00134 0.00294 -0.00111 -0.00153 0.00275 0.00048 0.00006 0.00434 -0.00085 -0.00133 -0.00037 0.00083 0.00035 0.00131 0.00000 -0.00048 0.00048 -0.00225 0.00215 0.00218 -0.00121 -0.00136 -0.00252 -0.00030 -0.00136 -0.00251 -0.00029 -0.00054 -0.00035 -0.00105 -0.00110 0.00176 -0.00014 -0.00004 -0.00004 -0.00036 -0.00036 0.00033 0.00047 0.00063 -0.00093 0.00014 -0.00056 0.00049 0.00064 -0.00093 0.00012 -0.00055 0.00050 0.00031 -0.00145 0.00030 -0.00145 0.00142 0.00137 -0.00097 0.00077 -0.00100 0.00077 -0.00065 0.00032 -0.00210 0.00230 0.00035 0.00039 -0.00163 0.00037 -0.00222 0.00235 0.00036 0.00040 -0.00164 -0.00086 0.00065 0.00065 -0.00091 -0.00092 0.00117 -0.00020 -0.00087 -0.00062 0.00142 0.00122 0.00095 -0.00114 -0.00003 0.00056 -0.00060 -0.00001 0.00047 -0.00055 0.00079 -0.00023 0.00079 -0.00125 -0.00282 0.00066 -0.00138 -0.00296 0.00069 -0.00136 -0.00293 -0.00046 0.00053 -0.00078 0.00022 -0.00088 0.00128 0.00284 -0.00075 0.00141 0.00298 -0.00078 0.00138 0.00294 0.00007 -0.00119 0.00136 -0.00011 -0.00138 0.00118 0.00000 -0.00127 0.00128 0.00187 0.00188 0.00207 0.00114 0.00116 0.00134 0.00000 0.00001 0.00019 -0.00192 -0.00190 -0.00207 -0.00122 -0.00120 -0.00137 -0.00004 -0.00002 -0.00019 -0.00040 -0.00033 -0.00048 0.00045 0.00053 0.00037 0.00001 0.00008 -0.00008 -0.00326 0.00714 0.00717 -0.00010 0.00138 -0.00373 -0.00071 0.00137 -0.00371 -0.00071 -0.00198 -0.00076 -0.00452 -0.00456 0.00137 -0.00034 -0.00022 -0.00022 -0.00020 -0.00020 -0.00028 -0.00019 0.00028 0.00000 -0.00137 -0.00182 0.00198 0.00029 -0.00001 -0.00139 -0.00182 0.00198 -0.00012 -0.00364 -0.00013 -0.00363 0.00484 0.00307 -0.00126 0.00106 -0.00128 0.00107 -0.00178 -0.00028 -0.00260 -0.00180 0.00143 0.00160 0.00141 -0.00024 -0.00270 -0.00178 0.00144 0.00160 0.00141 -0.00065 0.00066 0.00065 0.00001 0.00000 -0.00062 -0.00016 0.00003 -0.00053 0.00064 0.00025 0.00080 -0.00040 -0.00002 0.00384 -0.00387 -0.00001 0.00139 -0.00219 -0.00056 -0.00414 -0.00027 -0.00262 0.00123 -0.00052 -0.00287 0.00098 0.00259 0.00025 0.00409 -0.00139 0.00218 0.00058 0.00414 0.00021 0.00264 -0.00122 0.00046 0.00289 -0.00096 -0.00267 -0.00023 -0.00409 -0.00034 -0.00043 -0.00024 0.00033 0.00024 0.00043 -0.00001 -0.00009 0.00010 0.00279 0.00323 -0.00088 0.00227 0.00270 -0.00141 -0.00049 -0.00005 -0.00416 -0.00284 -0.00325 0.00088 -0.00233 -0.00274 0.00138 0.00044 0.00003 0.00415 -0.00125 -0.00166 -0.00085 0.00128 0.00088 0.00168 0.00001 -0.00040 0.00041 2.44970 2.91322 2.91321 2.92317 2.92277 2.94055 2.05893 2.92277 2.94056 2.05893 2.89680 2.06213 2.96704 2.96703 2.90695 2.07592 2.07235 2.07235 2.08849 2.08849 1.88522 1.88527 1.79867 2.15177 1.88416 2.16399 2.12979 1.79868 2.15178 1.88415 2.16399 2.12980 1.87179 2.12259 1.87179 2.12260 2.14197 1.59755 1.85229 2.01816 1.85228 2.01816 2.06313 1.85415 1.79978 1.93346 1.69960 2.05068 2.09270 1.85418 1.79973 1.93348 1.69960 2.05068 2.09269 1.70759 1.96556 1.96555 1.96450 1.96450 1.89303 -0.00011 1.22170 -0.55580 -2.81582 -1.22151 0.55598 2.81597 -0.00002 2.50399 -2.50401 0.00000 -0.09302 -2.69095 2.57692 -0.02101 -1.16123 0.68930 2.94696 -2.24898 -0.39846 1.85920 1.35309 -3.07957 -0.82191 0.09300 2.69095 -2.57691 0.02104 1.16121 -0.68928 -2.94692 2.24897 0.39848 -1.85916 -1.35313 3.07957 0.82193 0.55108 2.61894 -1.51678 -0.55108 1.51678 -2.61894 3.14158 -1.07374 1.07373 0.80288 -1.09328 2.96115 2.67523 0.77907 -1.44969 -1.28324 3.10379 0.87502 -0.80292 1.09326 -2.96116 -2.67528 -0.77910 1.44966 1.28320 -3.10380 -0.87504 -0.84181 -2.91048 1.22685 0.84183 -1.22684 2.91050 -3.14159 1.07292 -1.07293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001931 0.000278 0.005527 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.477626e-05 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 8 9 9 2 7 8 4 5 7 10 5 8 11 9 12 7 8 9 13 14 15 16 17 1.298 1.5378 1.5378 1.5469 1.5459 1.558 1.0899 1.5459 1.558 1.0899 1.534 1.0916 1.5725 1.5725 1.5376 1.0987 1.0968 1.0968 1.1053 1.1053 -DE/DX = -0.0019|-DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 1 4 4 5 5 7 3 3 5 5 8 3 3 4 4 9 7 7 7 8 8 9 1 1 1 3 3 6 2 2 2 4 4 6 5 5 5 6 6 16 1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 7 10 7 10 10 8 11 8 11 11 9 12 9 12 12 8 9 13 9 13 13 3 6 14 6 14 14 4 6 15 6 15 15 6 16 17 16 17 17 108.0313 108.0291 103.0401 123.2875 108.0331 124.092 121.915 103.04 123.2881 108.0332 124.0916 121.9149 107.2529 121.8242 107.2535 121.8242 122.4489 91.3569 106.2005 115.571 106.2006 115.5708 118.3105 106.2507 103.2688 110.8828 97.2978 117.4037 119.8222 106.2502 103.2713 110.8824 97.2976 117.4035 119.8214 97.8751 112.5804 112.5805 112.557 112.5572 108.4979 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 2 2 2 1 1 1 7 7 10 10 7 7 10 10 4 4 4 5 5 5 10 10 10 8 8 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 12 12 12 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 7 7 7 8 8 8 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 3 6 14 4 6 15 8 11 8 11 9 12 9 12 1 6 14 1 6 14 1 6 14 9 12 9 12 2 6 15 2 6 15 2 6 15 6 16 17 6 16 17 6 16 17 1 3 14 1 3 14 1 3 14 2 4 15 2 4 15 2 4 15 5 16 17 5 16 17 5 16 0.003 69.9963 -31.8145 -161.3711 -70.0017 31.8094 161.3665 0.0002 143.2483 -143.2474 0.0007 -5.4091 -154.055 147.679 -0.9669 -66.518 39.644 168.778 -128.8276 -22.6656 106.4684 77.3775 -176.4605 -47.3266 5.4084 154.0553 -147.679 0.9679 66.5205 -39.6439 -168.7765 128.8301 22.6657 -106.4669 -77.3757 176.4599 47.3273 31.5941 150.079 -86.891 -31.5935 86.8914 -150.0787 179.9998 -61.5153 61.5146 45.8417 -62.8252 169.7116 153.1493 44.4825 -82.9807 -73.4965 177.8367 50.3734 -45.8414 62.8253 -169.7124 -153.1489 -44.4822 82.9801 73.497 -177.8364 -50.3741 -48.1607 -166.6634 70.3423 48.1599 -70.3428 166.6629 -180.0004 61.4968 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:9,5,6,3,4,7,8,1,2/E:(4,5)(6,7)(8,9)/CRV:8.2,9.2/rA:17N2N2CCCCCCCHHHHHHHH/rB:s1;;s3;s3s4;;s1s3s6;s2s4s6;s5s6;s3;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.268800 0.000000 2.427057 2.788738 0.000000 2.788808 2.426981 1.487100 0.000000 3.533622 3.533556 1.490758 1.490831 0.000000 2.351465 2.351375 2.294966 2.294984 2.276788 0.000000 1.477768 2.232072 1.518802 2.363668 2.456279 1.550021 0.000000 2.232184 1.477685 2.363707 1.518810 2.456367 1.550102 2.205800 0.000000 3.653217 3.653103 2.425524 2.425511 1.504718 1.544520 2.468068 2.468074 0.000000 2.933481 3.454468 1.071467 2.247003 2.277927 3.334086 2.263452 3.302966 3.402782 0.000000 3.454437 2.933394 2.246941 1.071493 2.278059 3.334143 3.302885 2.263483 3.402839 2.623100 0.000000 4.530723 4.530643 2.260519 2.260537 1.071908 3.314589 3.436257 3.436289 2.242759 2.684016 2.684099 0.000000 2.760717 2.760628 3.327166 3.327166 3.321382 1.091241 2.253530 2.253563 2.277605 4.325529 4.325569 4.321882 0.000000 2.183851 3.189451 2.224347 3.358749 3.107378 2.254128 1.091473 3.253584 2.937665 2.694589 4.293305 3.956707 2.664395 0.000000 3.189485 2.183763 3.358736 2.224355 3.107467 2.254131 3.253495 1.091402 2.937597 4.293351 2.694713 3.956734 2.664337 4.258900 0.000000 4.443588 4.178357 3.339757 2.911148 2.166031 2.206067 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1.30089 1.31204 1.33619 1.47267 1.49590 22.41782 22.55019 22.55893 22.59379 22.65273 22.65868 22.66230 31.36320 31.56197 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 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 -14.03436 -14.03418 -9.93254 -9.93253 -9.91919 -9.91894 -9.91625 -9.91610 -9.91007 -0.98924 -0.87212 -0.71569 -0.71081 -0.67079 -0.56187 -0.54143 -0.52145 -0.50574 -0.47741 -0.45682 -0.42347 -0.39739 -0.37551 -0.36259 -0.34981 -0.32941 -0.30472 -0.28569 -0.27739 -0.27463 -0.25426 -0.18084 -0.07997 0.07197 0.08751 0.09058 0.11291 0.11376 0.12124 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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 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 1.16013 0.82987 0.92469 0.81133 1.05558 0.79804 0.95450 0.21818 0.24139 0.03317 1.16013 0.82987 0.92466 0.81124 1.05564 0.79805 0.95452 0.21819 0.24143 0.03313 1.17414 0.81420 0.73408 0.51777 0.88885 0.93283 0.87172 0.08312 0.17432 0.08471 1.17414 0.81420 0.73407 0.51779 0.88884 0.93284 0.87167 0.08315 0.17440 0.08459 1.17417 0.81423 0.73642 0.51921 0.88864 0.89429 0.90129 0.13855 0.07076 0.08988 1.17433 0.81405 0.72655 0.61400 0.87609 0.92209 0.82661 0.10673 0.21507 0.01646 1.17432 0.81396 0.74017 0.59654 0.81315 0.86679 0.94648 0.07629 0.04052 0.23657 1.17432 0.81396 0.74018 0.59651 0.81315 0.86678 0.94653 0.07629 0.04044 0.23665 1.17425 0.81424 0.72799 0.61573 0.87277 0.87421 0.93961 0.08759 0.07700 0.28497 0.52081 0.18496 0.52080 0.18499 0.52296 0.19217 0.51864 0.18545 0.52040 0.19065 0.52043 0.19058 0.51592 0.25639 0.51593 0.25637 -4.4153 -0.5471 0.0001 4.4491 -61.9050 -48.4409 -51.1653 -1.6042 0.0005 -0.0014 -8.0679 5.3962 2.6718 -1.6042 0.0005 -0.0014 -23.8196 5.1298 -0.0007 1.5590 -1.6547 -0.0010 -1.2755 -0.8528 -0.0020 -0.0002 -577.9920 -248.1973 -229.3674 -10.4317 0.0017 -8.1483 0.0042 -0.0008 -0.0008 -128.3414 -144.7952 -77.9697 -0.0044 0.0032 0.7128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:9,5,6,3,4,7,8,1,2/E:(4,5)(6,7)(8,9)/CRV:8.2,9.2/rA:17N2N2CCCCCCCHHHHHHHH/rB:s1;;s3;s3s4;;s1s3s6;s2s4s6;s5s6;s3;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.298048 0.000000 2.476572 2.853305 0.000000 2.853298 2.476546 1.546926 0.000000 3.626007 3.626004 1.545935 1.545935 0.000000 2.438784 2.438821 2.350027 2.350034 2.315925 0.000000 1.537827 2.299048 1.558043 2.430660 2.511708 1.572482 0.000000 2.298998 1.537806 2.430657 1.558042 2.511709 1.572498 2.250013 0.000000 3.729240 3.729261 2.479850 2.479859 1.533970 1.537571 2.487158 2.487173 0.000000 3.002624 3.546346 1.089913 2.330579 2.338100 3.408327 2.326129 3.403429 3.466575 0.000000 3.546351 3.002585 2.330585 1.089912 2.338096 3.408334 3.403438 2.326127 3.466580 2.743313 0.000000 4.631491 4.631482 2.315460 2.315460 1.091631 3.377124 3.508088 3.508090 2.311201 2.732646 2.732640 0.000000 2.852762 2.852811 3.386752 3.386757 3.366253 1.098711 2.274054 2.274066 2.274562 4.404288 4.404293 4.391577 0.000000 2.184078 3.225233 2.281081 3.451805 3.221673 2.321835 1.096755 3.311339 3.037887 2.747227 4.410175 4.093845 2.721021 0.000000 3.225181 2.184056 3.451800 2.281079 3.221662 2.321840 3.311336 1.096755 3.037888 4.410166 2.747225 4.093835 2.721024 4.338679 0.000000 4.537629 4.273354 3.416775 2.983151 2.208341 2.211247 3.476064 2.836645 1.105285 4.408763 3.809944 2.732357 2.683027 4.087756 2.987657 0.000000 4.273344 4.537663 2.983141 3.416781 2.208343 2.211250 2.836630 3.476080 1.105285 3.809937 4.408765 2.732355 2.683034 2.987657 4.087760 1.794018 0.000000 3.4101405 1.9394731 1.9005365 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2462 LenP2D= 9602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.88D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -380.310188904364 -380.349304378062 -0.039115473698 -380.415455559619 -0.066151181557 -380.420734567869 -0.005279008250 -380.423006376521 -0.002271808652 -380.423024552460 -0.000018175939 -380.423029141858 -0.000004589399 -380.423090487837 -0.000061345978 -380.423089500851 0.000000986985 -380.423090706061 -0.000001205209 -380.423090703547 0.000000002514 -380.423090712940 -0.000000009392 -380.423090713115 -0.000000000175 -380.423090713113 0.000000000001 -380.423090713 14 3.794899738427e+02 -1.804516805000e+03 5.847043952082e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17095830. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73711583e+00 -2.15241569e-01 5.79738698e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.027617538 0.007691511 -0.033698303 0.027700806 0.007734961 0.033726605 0.012515434 0.019425725 -0.031803062 0.012496916 0.019471799 0.031781883 -0.035358666 -0.007769698 0.000039296 -0.017685878 -0.013220129 0.000025743 -0.017090856 -0.021331222 -0.018328366 -0.017114502 -0.021324363 0.018234999 0.011484288 -0.008477936 -0.000000188 -0.000937476 0.010141131 -0.007882718 -0.000947225 0.010125955 0.007874914 -0.010167476 0.009470095 -0.000005783 0.001686921 -0.004006086 -0.000000621 0.007070846 0.001235075 -0.004700773 0.007069033 0.001227731 0.004743287 -0.004168578 -0.005189881 0.003711487 -0.004171126 -0.005204669 -0.003718401 0.035358666 0.015329927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -380.437540602392 -380.437592684550 -0.000052082158 -380.437588061728 0.000004622823 -380.437601070320 -0.000013008592 -380.437601237254 -0.000000166934 -380.437601243344 -0.000000006090 -380.437601243903 -0.000000000559 -380.437601243944 -0.000000000041 -380.437601243998 -0.000000000054 -380.437601243996 0.000000000002 -380.437601244 10 3.786281154121e+02 -1.782886537561e+03 5.745329988764e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17094492. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 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 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 -14.038361 -14.038231 -9.939001 -9.938998 -9.926626 -9.925423 -9.924941 -9.924856 -9.915256 -0.957273 -0.844602 -0.703430 -0.693515 -0.660805 -0.550388 -0.532295 -0.513963 -0.495831 -0.473893 -0.442910 -0.411788 -0.393033 -0.367723 -0.358687 -0.347417 -0.328691 -0.302654 -0.283143 -0.271635 -0.270758 -0.252702 -0.187593 -0.085090 0.058618 0.070613 0.082422 0.101224 0.106786 0.113750 0.114979 0.116265 0.137683 0.147742 0.149923 0.160659 0.164728 0.192030 0.209062 0.214311 0.216034 0.250323 0.266952 0.279453 0.290776 0.308959 0.310939 0.315194 0.346912 0.361080 0.364569 0.369007 0.373582 0.393761 0.403983 0.415535 0.435523 0.454745 0.463480 0.489093 0.497386 0.523027 0.529901 0.542673 0.591130 0.601495 0.629001 0.636983 0.688530 0.720467 0.818241 0.822461 0.909739 0.940517 0.961971 0.998518 1.011004 1.028878 1.138109 1.151431 1.166909 1.194835 1.205069 1.285016 1.289415 1.318305 1.460365 1.470498 22.423315 22.553256 22.558334 22.581481 22.618646 22.635664 22.647754 31.349289 31.533004 22.048503 22.046041 15.956571 15.956840 15.957746 15.957092 15.957606 15.956650 15.957456 1.895420 1.488881 1.534471 1.701673 1.564100 1.725184 1.385098 1.381217 0.982215 1.411512 1.199470 1.288273 1.132625 1.301522 1.460838 1.267493 1.301217 1.307307 1.671586 1.627093 1.362449 1.511117 2.018793 2.089264 1.618380 1.575567 1.305819 1.263912 1.136847 1.324455 1.214787 1.202367 1.367326 1.554099 1.569063 1.563350 1.406348 1.230141 1.621950 1.417657 1.613560 1.388152 1.537913 1.891723 1.282958 1.287415 1.484640 1.332113 1.672562 2.113535 2.023125 2.391327 1.561091 2.353489 2.872604 1.804862 2.327047 2.908107 2.114444 2.092405 2.160792 1.621455 1.910604 2.068825 1.763010 1.592960 1.753254 1.703542 1.933225 1.725912 2.922379 2.248225 3.036254 2.988468 2.969130 3.150269 3.131040 3.163817 3.035848 2.712442 2.821745 2.629093 2.676689 3.275580 2.993205 2.789007 3.263701 3.739943 57.430030 57.426584 57.414979 57.405710 57.370760 57.377554 57.368892 80.099996 80.042548 3.786281154121D+02 PT263.600S 2017-07-15T03:06:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C H H H H H H H H -0.026866 -0.026855 -0.275726 -0.275712 -0.227457 -0.291978 -0.304798 -0.304805 -0.468352 0.294231 0.294212 0.284873 0.295911 0.288941 0.288991 0.227690 0.227701 0.00000 -9.92542 -9.92494 -9.92486 -9.91526 -0.95727 -0.84460 -0.70343 -0.69351 -0.66081 -0.55039 -0.53229 -0.51396 -0.49583 -0.47389 -0.44291 -0.41179 -0.39303 -0.36772 -0.35869 -0.34742 -0.32869 -0.30265 -0.28314 -0.27163 -0.27076 -0.25270 -0.18759 -0.08509 0.05862 0.07061 0.08242 0.10122 0.10679 0.11375 0.11498 0.11626 0.13768 0.14774 0.14992 0.16066 0.16473 0.19203 0.20906 0.21431 0.21603 0.25032 0.26695 0.27945 0.29078 0.30896 0.31094 0.31519 0.34691 0.36108 0.36457 0.36901 0.37358 0.39376 0.40398 0.41554 0.43552 0.45474 0.46348 0.48909 0.49739 0.52303 0.52990 0.54267 0.59113 0.60150 0.62900 0.63698 0.68853 0.72047 0.81824 0.82246 0.90974 0.94052 0.96197 0.99852 1.01100 1.02888 1.13811 1.15143 1.16691 1.19484 1.20507 1.28502 1.28942 1.31831 1.46036 1.47050 22.42331 22.55326 22.55833 22.58148 22.61865 22.63566 22.64775 31.34929 31.53300 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 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0.10277 0.01147 0.00450 0.10773 0.05103 -0.01469 -0.03289 -0.00607 0.03376 0.01086 0.07284 -0.01134 -0.04994 -0.02527 0.00002 0.05162 -0.00005 -0.02805 0.08750 0.06644 -0.02928 -0.03240 0.01197 -0.01252 -0.00698 -0.00394 -0.02067 0.05046 0.00241 -0.04553 -0.04768 0.02630 0.07931 -0.02811 -0.07230 -0.12838 -0.02756 -0.00356 0.03461 -0.05788 0.04934 0.02838 -0.01941 0.07458 0.00374 -0.00303 -0.04758 -0.06346 0.03719 -0.06068 0.11267 0.06902 -0.02473 -0.12879 -0.09604 0.47005 0.05295 -0.01582 0.11856 -0.19731 -0.01346 -0.48195 -1.02248 -0.54232 0.03671 -0.32710 -0.05837 -0.08203 -0.53167 0.25469 0.05160 0.02172 0.00858 0.00049 0.00539 -0.00005 -0.00091 0.00122 0.01070 0.00087 0.00082 -0.00023 0.00044 0.00068 0.00061 0.00006 0.00024 0.00009 0.00333 -0.01062 -0.00980 0.01012 0.00994 0.01171 0.01501 -0.03611 -0.02253 -0.02625 -0.01664 -0.02528 0.02061 -0.08668 0.01103 -0.09296 -0.07470 0.01163 0.08818 0.01568 0.00757 0.13014 0.06637 -0.05250 -0.04936 -0.38680 0.12009 0.24400 0.32817 -0.04958 -0.11841 -0.31179 -0.07367 0.61815 -0.28643 -0.80465 0.98069 1.10585 0.15067 -0.30833 0.45763 0.97699 -0.18628 0.24669 -0.24973 0.38722 -0.07241 -0.62572 -0.43941 0.46917 1.23016 -0.29047 -0.16817 -0.37016 0.04430 -0.02201 0.33666 -0.89772 0.33765 0.82485 0.20620 1.02534 -0.31744 -0.35945 -0.50492 0.01720 -0.99508 -0.12377 2.26060 0.93030 0.07386 -0.54111 -0.86038 -1.54355 -0.68285 -0.22529 -0.46218 0.45152 0.59902 0.41024 3.13517 0.65673 -0.19078 1.44894 0.33977 0.71636 0.28407 -0.45346 -0.60408 -0.09249 -0.05302 -0.02619 -0.05416 0.01575 -0.05421 0.08140 -0.04665 -0.03246 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.16030 0.82977 0.93370 0.83859 1.02059 0.78876 0.94168 0.22912 0.25235 0.03951 1.16030 0.82977 0.93371 0.83859 1.02059 0.78880 0.94165 0.22911 0.25239 0.03948 1.17429 0.81424 0.73158 0.55081 0.86639 0.91194 0.84914 0.09613 0.16683 0.09767 1.17429 0.81424 0.73158 0.55081 0.86639 0.91197 0.84910 0.09613 0.16691 0.09759 1.17430 0.81426 0.73374 0.55556 0.86814 0.87600 0.87995 0.12863 0.08036 0.10247 1.17436 0.81410 0.72670 0.61067 0.87153 0.91485 0.82171 0.08827 0.21364 0.03582 1.17445 0.81396 0.73928 0.62063 0.79051 0.84819 0.93402 0.08169 0.05695 0.23159 1.17445 0.81396 0.73929 0.62063 0.79052 0.84817 0.93404 0.08169 0.05688 0.23167 1.17429 0.81426 0.72727 0.62537 0.86967 0.86388 0.93357 0.08576 0.08176 0.26706 0.51244 0.21496 0.51244 0.21496 0.51429 0.21920 0.51513 0.20205 0.51732 0.20395 0.51732 0.20396 0.51117 0.26618 0.51117 0.26618 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C H H H H H H H H -0.034369 -0.034362 -0.259019 -0.259019 -0.213397 -0.271651 -0.291285 -0.291296 -0.442903 0.272605 0.272606 0.266510 0.282820 0.278730 0.278729 0.222650 0.222650 0.00000 -1.70791802e+00 -2.55340173e-01 7.94992874e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3411 -0.6490 0.0002 4.3893 -62.0469 -48.5114 -51.1547 -1.7887 0.0006 -0.0008 -8.1426 5.3929 2.7496 -1.7887 0.0006 -0.0008 -24.2562 4.4994 -0.0009 0.6025 -2.1300 0.0004 -0.3515 -0.7104 -0.0021 -0.0005 -601.8863 -258.6875 -237.6729 -11.8354 0.0032 -8.9282 0.0037 0.0001 0.0004 -133.2518 -151.1396 -80.8209 -0.0057 0.0020 -0.3916 0 -380.4376012 4.222E-9 7.653E-4 -6.0537934,4.0095138,2.0442796,-1.3298795,0.0004522,-0.0005658 C01 [X(C7H8N2)] -1.707918 -0.2553402 0.0000795 @ 0.001056017 0.000130131 0.002420374 0.001046574 0.000112016 -0.002434319 0.000528830 -0.000464644 -0.000018008 0.000525068 -0.000464685 0.000018126 -0.000210943 -0.000834002 -0.000000524 0.001772946 0.000806376 0.000001593 -0.002152247 0.000190217 0.000016677 -0.002162817 0.000191805 -0.000006775 -0.000530872 0.000400669 0.000002128 -0.000141145 -0.000128027 0.000224958 -0.000140648 -0.000127380 -0.000225244 0.000436127 0.000220236 -0.000000115 -0.000151231 0.000054438 0.000000145 -0.000047872 -0.000056324 0.000087524 -0.000049482 -0.000056037 -0.000086724 0.000110614 0.000012566 -0.000069333 0.000111082 0.000012645 0.000069519 112.0883 AuxInfo=1/0/N:9,5,6,3,4,7,8,1,2/E:(4,5)(6,7)(8,9)/CRV:8.2,9.2/rA:17N2N2CCCCCCCHHHHHHHH/rB:s1;;s3;s3s4;;s1s3s6;s2s4s6;s5s6;s3;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000140034 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:9,5,6,3,4,7,8,1,2/E:(4,5)(6,7)(8,9)/CRV:8.2,9.2/rA:17N2N2CCCCCCCHHHHHHHH/rB:s1;;s3;s3s4;;s1s3s6;s2s4s6;s5s6;s3;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24134.inp" -scrdir="/scratch/" chk=000140034-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 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 (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| 0.002422 0.000769 0.007335 0.002807 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.535705e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 449.2878277269 106 248 106 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:9,5,6,3,4,7,8,1,2/E:(4,5)(6,7)(8,9)/CRV:8.2,9.2/rA:17N2N2CCCCCCCHHHHHHHH/rB:s1;;s3;s3s4;;s1s3s6;s2s4s6;s5s6;s3;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.298048 0.000000 2.476572 2.853305 0.000000 2.853297 2.476545 1.546926 0.000000 3.626007 3.626005 1.545935 1.545935 0.000000 2.438784 2.438821 2.350027 2.350033 2.315925 0.000000 1.537827 2.299048 1.558042 2.430659 2.511707 1.572482 0.000000 2.298998 1.537807 2.430657 1.558042 2.511709 1.572497 2.250013 0.000000 3.729241 3.729261 2.479851 2.479859 1.533970 1.537572 2.487159 2.487173 0.000000 3.002624 3.546345 1.089913 2.330579 2.338100 3.408327 2.326129 3.403430 3.466576 0.000000 3.546351 3.002584 2.330585 1.089913 2.338096 3.408334 3.403438 2.326127 3.466580 2.743313 0.000000 4.631491 4.631482 2.315459 2.315460 1.091631 3.377124 3.508087 3.508090 2.311200 2.732646 2.732640 0.000000 2.852762 2.852811 3.386752 3.386756 3.366253 1.098711 2.274054 2.274065 2.274562 4.404288 4.404292 4.391576 0.000000 2.184078 3.225233 2.281082 3.451805 3.221673 2.321836 1.096755 3.311339 3.037888 2.747227 4.410175 4.093845 2.721022 0.000000 3.225182 2.184056 3.451801 2.281079 3.221662 2.321840 3.311336 1.096755 3.037889 4.410167 2.747225 4.093835 2.721024 4.338679 0.000000 4.537629 4.273353 3.416775 2.983150 2.208341 2.211247 3.476064 2.836645 1.105285 4.408763 3.809943 2.732356 2.683026 4.087756 2.987657 0.000000 4.273344 4.537663 2.983141 3.416781 2.208343 2.211250 2.836630 3.476080 1.105285 3.809938 4.408765 2.732355 2.683033 2.987658 4.087760 1.794018 0.000000 C7H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:9,5,6,3,4,7,8,1,2/E:(4,5)(6,7)(8,9)/CRV:8.2,9.2/rA:17N2N2CCCCCCCHHHHHHHH/rB:s1;;s3;s3s4;;s1s3s6;s2s4s6;s5s6;s3;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 3.4101410 1.9394729 1.9005365 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= 2485 NPrTT= 12774 LenC2= 2462 LenP2D= 9602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.88D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -380.338639025698 -380.372039571940 -0.033400546242 -380.427619486648 -0.055579914707 -380.434840604849 -0.007221118201 -380.437455734496 -0.002615129647 -380.437499364060 -0.000043629564 -380.437505577967 -0.000006213907 -380.437586487607 -0.000080909640 -380.437586555667 -0.000000068059 -380.437586605477 -0.000000049810 -380.437586612205 -0.000000006728 -380.437586625789 -0.000000013584 -380.437586626135 -0.000000000346 -380.437586626144 -0.000000000009 -380.437586626144 0.000000000000 -380.437586626 15 3.786281506637e+02 -1.782886568601e+03 5.745330035839e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17094668. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17092817. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.39D-15 1.85D-09 XBig12= 1.04D+02 5.05D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.39D-15 1.85D-09 XBig12= 9.60D+01 3.83D+00. 51 vectors produced by pass 2 Test12= 4.39D-15 1.85D-09 XBig12= 2.52D-01 9.91D-02. 51 vectors produced by pass 3 Test12= 4.39D-15 1.85D-09 XBig12= 1.19D-04 2.35D-03. 35 vectors produced by pass 4 Test12= 4.39D-15 1.85D-09 XBig12= 1.41D-08 1.77D-05. 3 vectors produced by pass 5 Test12= 4.39D-15 1.85D-09 XBig12= 6.80D-13 9.73D-08. 2 vectors produced by pass 6 Test12= 4.39D-15 1.85D-09 XBig12= 2.46D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 244 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.299 -1.069 65.751 0.000 -0.002 72.131 143.048 -2.673 107.628 0.000 -0.014 151.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT413.500S 2017-07-15T03:08:33.000+02:00 -14.03836 -14.03823 -9.93900 -9.93900 -9.92663 -9.92542 -9.92494 -9.92485 -9.91526 -0.95727 -0.84460 -0.70343 -0.69351 -0.66081 -0.55039 -0.53229 -0.51396 -0.49583 -0.47389 -0.44291 -0.41179 -0.39303 -0.36772 -0.35869 -0.34742 -0.32869 -0.30265 -0.28314 -0.27163 -0.27076 -0.25270 -0.18759 -0.08509 0.05862 0.07061 0.08242 0.10122 0.10679 0.11375 0.11498 0.11627 0.13768 0.14774 0.14992 0.16066 0.16473 0.19203 0.20906 0.21431 0.21603 0.25032 0.26695 0.27945 0.29078 0.30896 0.31094 0.31519 0.34691 0.36107 0.36457 0.36900 0.37359 0.39376 0.40398 0.41553 0.43552 0.45475 0.46348 0.48909 0.49738 0.52303 0.52990 0.54267 0.59113 0.60150 0.62900 0.63699 0.68853 0.72047 0.81826 0.82246 0.90974 0.94052 0.96197 0.99852 1.01100 1.02888 1.13811 1.15143 1.16691 1.19484 1.20507 1.28503 1.28942 1.31831 1.46036 1.47050 22.42332 22.55326 22.55834 22.58148 22.61865 22.63566 22.64775 31.34929 31.53300 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C H H H H H H H H -0.034366 -0.034359 -0.259005 -0.259004 -0.213359 -0.271561 -0.291331 -0.291342 -0.442992 0.272609 0.272609 0.266501 0.282811 0.278734 0.278733 0.222661 0.222661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.034366 -0.034359 0.013604 0.013605 0.053142 0.011251 -0.012597 -0.012609 0.002329 0.00000 1.71285497e+00 -2.19684761e-01 -8.01271181e-05 8.02991362e+01 -1.06857659e+00 6.57510973e+01 -1.16329569e-04 -2.07111917e-03 7.21309569e+01 -28.4371 -16.7088 -9.1690 -0.0011 -0.0010 -0.0009 336.4503 347.8156 434.5975 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 336.4458 347.8153 434.5918 516.3172 563.2339 688.5516 711.1179 782.8643 791.5544 817.1201 817.9525 820.7449 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