Gaussian 09 GINC-KIMIK2021 CBGUSER 000216088 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:10,12,6,5,8,4,7,11,9,3,2,1/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:23OONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s4;s5;s5;s6;s6;s10;s3;s3;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18896.inp" -scrdir="/scratch/" chk=000216088.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 12 9 22 11 23 4 19 20 5 6 13 7 14 15 8 16 17 8 9 10 11 12 18 12 21 1.3719 0.9913 1.3736 0.9903 1.4828 1.0163 1.0153 1.5606 1.5652 1.1174 1.4975 1.1073 1.1053 1.4999 1.105 1.1032 1.4212 1.3875 1.3839 1.4293 1.4094 1.0867 1.3918 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 4 4 19 3 3 3 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 8 6 6 7 1 1 7 8 8 12 2 2 9 10 10 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 23 19 20 20 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 9 9 7 10 10 7 11 11 12 18 18 9 12 12 11 21 21 110.9403 111.1678 111.5676 111.3836 107.4292 109.5144 114.256 107.3352 106.5055 109.7069 109.4894 105.3534 111.2453 110.2242 112.2248 111.6451 106.2342 105.512 110.7653 112.297 110.9418 111.4674 105.9597 111.5297 128.7265 119.7437 110.8487 127.7667 121.3845 125.2956 115.969 118.7354 119.2448 121.1721 119.583 115.3483 123.6822 120.9696 119.9219 119.6126 120.4655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 19 19 19 20 20 20 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 4 4 14 14 15 15 4 4 16 16 17 17 5 5 9 9 5 5 8 8 6 6 7 7 1 1 7 7 8 8 18 18 2 2 9 9 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 11 9 12 5 6 13 5 6 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 1 11 1 11 12 18 12 18 2 12 2 12 11 21 11 21 10 21 10 21 0.5364 -179.5013 -179.9063 0.1079 -59.9478 59.4124 -178.9868 -179.9918 -60.6316 60.9693 119.2163 -2.6264 -120.2001 -4.8116 -126.6544 115.7719 -123.2203 114.9369 -2.6367 -116.2143 123.6574 5.4077 4.8268 -115.3015 126.4489 123.3782 3.2499 -114.9997 3.0904 -176.9359 124.2966 -55.7297 -116.5559 63.4178 -3.09 176.9797 116.9222 -63.0081 -125.2476 54.8221 0.004 179.9395 -179.9724 -0.0368 0.0385 -179.9229 -179.9897 0.049 179.9239 -0.0279 0.0001 -179.9517 0.0224 -179.9914 179.9873 -0.0264 0.0229 -179.9644 179.9755 -0.0118 179.9752 -0.0376 -0.0099 179.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4244 LenP2D= 15037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.55D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00327 0.01070 0.01368 0.01581 0.01915 0.01984 0.02006 0.02041 0.02053 0.02081 0.02155 0.02166 0.02360 0.03185 0.03998 0.04769 0.05219 0.05433 0.06050 0.06444 0.07890 0.07951 0.08195 0.09354 0.13389 0.15215 0.15945 0.16005 0.16018 0.16094 0.16432 0.19449 0.21293 0.22788 0.23249 0.24715 0.25006 0.25287 0.25634 0.25863 0.30730 0.31967 0.32528 0.32968 0.32997 0.33112 0.33452 0.33529 0.35200 0.35441 0.36076 0.38163 0.41471 0.44428 0.45072 0.45754 0.46646 0.49194 0.49345 0.49451 0.50328 0.50679 RFO step: Lambda=-3.50953643D-08. 1 2 3 0.00166314 0.00000146 0.00000000 0.00000327 0.00000313 0.00000313 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 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 2.65573 1.87148 2.65690 1.87019 2.79493 1.94272 1.93933 2.95764 2.97882 2.08710 2.87844 2.09117 2.09509 2.87722 2.09791 2.08941 2.68252 2.66085 2.65698 2.69156 2.67880 2.06921 2.67240 2.07566 1.91355 1.91883 1.96786 1.98208 1.94008 1.90275 2.00476 1.87216 1.80845 1.93942 1.93671 1.80095 1.90719 1.92810 2.00797 1.93576 1.88282 1.80660 1.92362 1.94959 1.92684 1.98490 1.87266 1.93281 2.23632 2.11394 1.91235 2.27185 2.09892 2.15437 2.05599 2.07282 2.07494 2.11506 2.09318 2.04246 2.14865 2.09208 2.11362 2.09272 2.07683 0.03032 -3.10951 3.13876 -0.00095 -1.00135 1.01860 -3.10300 3.05510 -1.20814 0.95344 1.63927 -0.50506 -2.57388 -0.50328 -2.64762 1.56676 -2.58414 1.55472 -0.51410 -1.56365 2.65889 0.57881 0.50989 -1.55076 2.65234 2.59260 0.53196 -1.54813 0.32142 -2.83636 2.39711 -0.76066 -1.74329 1.38212 -0.32907 2.82486 1.72934 -1.39991 -2.44794 0.70599 0.00614 3.13681 -3.12059 0.01009 0.00924 -3.13414 3.13315 -0.01022 3.12367 -0.01720 -0.00446 3.13785 0.00514 -3.13828 -3.13477 0.00500 -0.00067 3.13757 3.14021 -0.00474 3.14004 0.00177 0.00039 -3.13788 -0.00001 0.00000 -0.00002 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00000 0.00005 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00003 -0.00005 0.00003 0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00005 0.00004 -0.00002 0.00008 -0.00001 -0.00001 -0.00001 -0.00013 0.00036 -0.00011 -0.00010 0.00031 -0.00009 0.00000 -0.00017 0.00002 -0.00006 0.00033 0.00004 -0.00013 0.00000 -0.00015 -0.00007 0.00014 -0.00010 -0.00005 0.00014 -0.00014 0.00001 -0.00002 -0.00002 0.00004 0.00005 -0.00008 0.00003 0.00002 -0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00020 -0.00025 -0.00002 -0.00004 -0.00052 -0.00008 -0.00031 -0.00058 -0.00013 -0.00037 0.00220 0.00227 0.00240 0.00201 0.00208 0.00221 0.00197 0.00204 0.00217 -0.00225 -0.00245 -0.00230 -0.00203 -0.00222 -0.00207 -0.00199 -0.00219 -0.00204 -0.00129 -0.00133 -0.00128 -0.00132 -0.00148 -0.00151 0.00129 0.00129 0.00151 0.00152 0.00131 0.00132 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00007 -0.00003 0.00003 -0.00007 0.00001 -0.00006 0.00001 0.00000 0.00002 -0.00006 -0.00004 0.00005 0.00006 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00003 0.00000 0.00019 0.00002 0.00001 0.00005 -0.00007 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00005 0.00006 -0.00009 -0.00007 0.00001 0.00009 0.00000 -0.00005 -0.00003 0.00008 -0.00004 0.00001 0.00002 -0.00001 -0.00009 0.00011 -0.00003 0.00000 -0.00009 -0.00007 0.00016 0.00001 -0.00006 0.00004 -0.00006 0.00013 0.00001 -0.00011 0.00007 -0.00002 0.00005 -0.00007 0.00002 0.00004 -0.00004 0.00000 -0.00005 0.00006 -0.00001 -0.00002 -0.00005 0.00007 0.00005 -0.00005 0.00000 0.00002 0.00004 -0.00006 -0.00033 -0.00015 -0.00017 -0.00027 -0.00011 0.00004 -0.00004 -0.00017 -0.00002 -0.00010 0.00013 0.00020 0.00009 0.00007 0.00014 0.00003 0.00002 0.00009 -0.00003 -0.00016 -0.00006 -0.00012 -0.00007 0.00003 -0.00002 -0.00004 0.00006 0.00001 -0.00007 -0.00034 -0.00020 -0.00047 -0.00019 -0.00045 0.00005 0.00036 0.00011 0.00042 0.00005 0.00035 0.00000 -0.00027 0.00025 -0.00002 0.00039 0.00021 0.00010 -0.00008 -0.00020 -0.00029 0.00013 0.00004 -0.00020 -0.00010 -0.00002 0.00007 -0.00015 -0.00007 -0.00005 0.00003 0.00014 0.00006 0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00024 0.00000 0.00000 0.00009 -0.00007 -0.00001 -0.00006 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00008 0.00007 0.00007 -0.00012 -0.00011 0.00000 0.00009 -0.00002 0.00000 0.00001 0.00007 0.00004 0.00001 0.00001 -0.00003 -0.00022 0.00049 -0.00014 -0.00010 0.00024 -0.00016 0.00016 -0.00017 -0.00005 -0.00002 0.00028 0.00016 -0.00012 -0.00011 -0.00009 -0.00010 0.00020 -0.00017 -0.00003 0.00018 -0.00019 0.00000 -0.00007 0.00005 0.00003 0.00003 -0.00013 0.00010 0.00007 -0.00008 0.00001 -0.00003 0.00008 -0.00005 -0.00053 -0.00041 -0.00019 -0.00031 -0.00064 -0.00004 -0.00035 -0.00075 -0.00014 -0.00046 0.00233 0.00247 0.00249 0.00208 0.00222 0.00224 0.00199 0.00213 0.00215 -0.00242 -0.00252 -0.00242 -0.00209 -0.00219 -0.00210 -0.00203 -0.00212 -0.00203 -0.00136 -0.00167 -0.00148 -0.00179 -0.00166 -0.00197 0.00134 0.00165 0.00163 0.00194 0.00136 0.00167 0.00000 -0.00028 0.00028 0.00000 0.00040 0.00028 0.00007 -0.00005 -0.00027 -0.00028 0.00007 0.00005 -0.00020 -0.00009 -0.00008 0.00003 -0.00010 -0.00001 -0.00008 0.00001 0.00017 0.00007 0.00005 -0.00005 2.65573 1.87148 2.65688 1.87018 2.79517 1.94273 1.93933 2.95773 2.97874 2.08709 2.87838 2.09117 2.09508 2.87720 2.09791 2.08942 2.68245 2.66093 2.65705 2.69144 2.67870 2.06921 2.67249 2.07564 1.91354 1.91884 1.96793 1.98212 1.94009 1.90276 2.00473 1.87194 1.80894 1.93928 1.93661 1.80119 1.90704 1.92825 2.00781 1.93571 1.88280 1.80688 1.92378 1.94947 1.92672 1.98481 1.87257 1.93301 2.23615 2.11391 1.91253 2.27167 2.09892 2.15430 2.05604 2.07285 2.07497 2.11493 2.09328 2.04253 2.14857 2.09209 2.11359 2.09281 2.07678 0.02979 -3.10991 3.13857 -0.00126 -1.00199 1.01856 -3.10336 3.05435 -1.20828 0.95298 1.64160 -0.50259 -2.57139 -0.50120 -2.64540 1.56900 -2.58215 1.55684 -0.51195 -1.56607 2.65638 0.57638 0.50779 -1.55295 2.65024 2.59057 0.52983 -1.55016 0.32005 -2.83803 2.39563 -0.76245 -1.74495 1.38016 -0.32774 2.82651 1.73096 -1.39798 -2.44659 0.70766 0.00613 3.13653 -3.12031 0.01009 0.00964 -3.13386 3.13322 -0.01028 3.12340 -0.01749 -0.00439 3.13791 0.00494 -3.13837 -3.13485 0.00503 -0.00077 3.13756 3.14013 -0.00472 3.14021 0.00185 0.00043 -3.13793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.008021 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.471749e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 12 9 22 11 23 4 19 20 5 6 13 7 14 15 8 16 17 8 9 10 11 12 18 12 21 1.4054 0.9903 1.406 0.9897 1.479 1.028 1.0263 1.5651 1.5763 1.1044 1.5232 1.1066 1.1087 1.5226 1.1102 1.1057 1.4195 1.4081 1.406 1.4243 1.4176 1.095 1.4142 1.0984 -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 = 0.0|-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 9 11 4 4 19 3 3 3 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 8 6 6 7 1 1 7 8 8 12 2 2 9 10 10 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 23 19 20 20 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 9 9 7 10 10 7 11 11 12 18 18 9 12 12 11 21 21 109.6381 109.9407 112.7498 113.5647 111.1587 109.0195 114.8642 107.267 103.6165 111.1205 110.9652 103.1867 109.2742 110.4718 115.0484 110.9108 107.8776 103.5103 110.2156 111.7033 110.3996 113.7265 107.2957 110.742 128.1317 121.1199 109.5696 130.1677 120.2591 123.4365 117.7995 118.7639 118.8855 121.1841 119.9304 117.0241 123.1084 119.8674 121.1017 119.9042 118.9938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 23 23 19 19 19 20 20 20 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 4 4 14 14 15 15 4 4 16 16 17 17 5 5 9 9 5 5 8 8 6 6 7 7 1 1 7 7 8 8 18 18 2 2 9 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 11 9 12 5 6 13 5 6 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 1 11 1 11 12 18 12 18 2 12 2 12 11 21 11 21 10 21 10 1.737 -178.1616 179.8377 -0.0543 -57.3732 58.3614 -177.7891 175.0442 -69.2212 54.6283 93.9231 -28.938 -147.4722 -28.8361 -151.6972 89.7686 -148.0603 89.0786 -29.4556 -89.5903 152.3434 33.1632 29.2145 -88.8519 151.968 148.5452 30.4789 -88.7012 18.4157 -162.5114 137.3446 -43.5826 -99.8829 79.1899 -18.8546 161.8526 99.0837 -80.2091 -140.2568 40.4504 0.3515 179.7259 -178.7966 0.5778 0.5294 -179.573 179.5165 -0.5858 178.9729 -0.9856 -0.2557 179.7858 0.2942 -179.8101 -179.6092 0.2864 -0.0384 179.7695 179.9206 -0.2714 179.9112 0.1016 0.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:10,12,6,5,8,4,7,11,9,3,2,1/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:23OONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s4;s5;s5;s6;s6;s10;s3;s3;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618087 0.000000 5.385567 6.973794 0.000000 4.583997 6.063963 1.482850 0.000000 3.117374 4.968468 2.486008 1.560570 0.000000 4.855222 5.635395 2.560361 1.565152 2.504588 0.000000 2.450853 3.639751 3.467499 2.432186 1.497531 2.405589 0.000000 3.723437 4.151396 3.503700 2.440326 2.413381 1.499932 1.421174 0.000000 1.371859 2.368704 4.731765 3.796168 2.601433 3.712238 1.387481 2.429279 0.000000 4.198571 3.708324 4.773254 3.797083 3.724504 2.589913 2.446118 1.383919 2.830345 0.000000 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13228 0.85944 0.95007 0.88898 1.16228 0.99349 1.31114 0.36020 0.21636 0.51449 1.13227 0.85945 0.94891 0.88960 0.98741 1.16910 1.31198 0.21232 0.37186 0.51897 1.15940 0.83100 0.84629 0.77089 0.96913 1.17567 0.91762 0.20941 0.50987 0.15623 1.17443 0.81413 0.73166 0.57305 0.85808 0.84815 0.85418 0.13557 0.03291 0.11715 1.17424 0.81416 0.72228 0.65821 0.85918 0.90256 0.92845 0.09681 0.17913 0.26734 1.17426 0.81412 0.72362 0.64817 0.87800 0.88580 0.92301 0.13173 0.14817 0.25912 1.17428 0.81386 0.74741 0.38304 0.90191 0.91239 0.81676 -0.05547 -0.06181 0.24584 1.17435 0.81384 0.75552 0.38499 0.90592 0.90984 0.79331 -0.07087 -0.19179 0.20579 1.17430 0.81389 0.76560 0.31540 0.95395 0.77424 0.85472 0.12126 0.03600 0.20108 1.17430 0.81408 0.74577 0.53041 0.90938 0.94178 0.79595 0.07792 0.18971 0.24643 1.17435 0.81398 0.77264 0.28597 0.78003 0.94494 0.84355 0.00175 0.00421 0.20674 1.17428 0.81414 0.74325 0.51858 0.92964 0.90455 0.82047 0.15440 0.04908 0.28028 0.51662 0.24786 0.50974 0.24314 0.51289 0.24677 0.51328 0.26145 0.51251 0.26392 0.52029 0.23741 0.50941 0.23136 0.51203 0.22773 0.51843 0.25803 0.48378 0.15011 0.48497 0.16232 1.2303 -2.3828 -0.0357 2.6819 -67.6256 -66.4675 -70.7190 3.8439 0.9371 2.5377 0.6451 1.8032 -2.4483 3.8439 0.9371 2.5377 -60.6709 9.7985 4.6205 -6.3336 -66.6374 -3.7362 4.7128 4.3967 5.1771 1.0673 -1741.7604 -626.3339 -136.2352 -3.9572 7.0886 13.9343 12.1741 -29.6412 4.3194 -494.8962 -326.9497 -149.1575 36.7122 -0.7216 -2.7044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:10,12,6,5,8,4,7,11,9,3,2,1/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:23OONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s4;s5;s5;s6;s6;s10;s3;s3;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.718586 0.000000 5.017211 6.533702 0.000000 4.547481 6.089318 1.479013 0.000000 3.123086 5.048436 2.479078 1.565116 0.000000 4.875125 5.731687 2.575429 1.576322 2.469011 0.000000 2.477573 3.700734 3.189421 2.420216 1.523206 2.404399 0.000000 3.769088 4.232458 3.238274 2.434005 2.422144 1.522561 1.419531 0.000000 1.405352 2.413542 4.360504 3.785382 2.636562 3.745660 1.408062 2.462474 0.000000 4.260261 3.770004 4.428364 3.802708 3.752259 2.656451 2.450190 1.406013 2.855807 0.000000 2.422963 1.405969 5.309110 4.786145 3.897608 4.331974 2.437505 2.827326 1.424313 2.465854 0.000000 3.721424 2.479664 5.326431 4.781836 4.316585 3.901867 2.806145 2.431448 2.456563 1.417562 1.414173 0.000000 5.338623 7.046248 2.092128 1.104446 2.217007 2.224956 3.345554 3.357982 4.697076 4.717669 5.755040 5.752322 0.000000 3.040370 5.304402 2.511861 2.194893 1.106601 3.398982 2.229802 3.308669 2.968055 4.561798 4.326153 4.956399 2.745762 0.000000 3.405669 5.440678 3.378094 2.211900 1.108672 2.968815 2.180545 3.028402 3.105460 4.307212 4.366582 4.835729 2.408972 1.790802 0.000000 5.376262 6.216014 3.468195 2.219614 2.959241 1.110168 2.999901 2.174631 4.284432 3.128773 4.839607 4.368673 2.417357 3.998985 3.059811 0.000000 5.749652 6.365713 2.710154 2.235250 3.415773 1.105669 3.295978 2.212563 4.561946 2.964078 4.969286 4.318178 2.781565 4.206993 4.018060 1.784613 0.000000 5.354911 4.656815 4.926827 4.351635 4.605724 2.963813 3.450366 2.184074 3.950717 1.094978 3.453211 2.181144 5.175315 5.460585 5.135564 3.303286 2.929584 0.000000 4.628210 5.902820 1.028044 2.102457 2.696574 2.823143 2.966413 3.036406 3.931531 4.029665 4.742660 4.773583 2.978054 2.644264 3.755638 3.870394 2.894321 4.576925 0.000000 6.022993 7.397230 1.026251 2.110518 3.406542 2.913579 4.073937 3.852657 5.290988 4.942940 6.135594 5.979745 2.400875 3.504306 4.208881 3.725574 2.687839 5.245957 1.694608 0.000000 4.592154 2.723213 6.309270 5.818334 5.414122 4.824360 3.904463 3.429159 3.446088 2.183684 2.170756 1.098391 6.782947 6.041862 5.914372 5.235421 5.105120 2.511510 5.705776 6.898627 0.000000 0.990346 3.701555 4.605996 4.150694 2.642166 4.775504 2.525892 3.936934 1.972636 4.711447 3.252441 4.426372 4.820020 2.337657 2.847313 5.260167 5.692718 5.793647 4.362928 5.630582 5.384094 0.000000 3.702394 0.989661 7.183330 6.752382 5.842422 6.209751 4.410348 4.687307 3.248285 3.937958 1.976175 2.528760 7.730178 6.171490 6.252832 6.669661 6.740329 4.652156 6.511104 7.982995 2.347050 4.680689 0.000000 1.7415564 0.6813981 0.5351449 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4257 LenP2D= 15074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.93D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.784555834479 -553.845627646216 -0.061071811737 -554.011391075291 -0.165763429075 -554.019247803270 -0.007856727979 -554.025357520132 -0.006109716862 -554.026381490265 -0.001023970133 -554.026416444927 -0.000034954662 -554.026420811752 -0.000004366825 -554.026349669143 0.000071142609 -554.026349675900 -0.000000006756 -554.026349803682 -0.000000127782 -554.026349855376 -0.000000051694 -554.026349859450 -0.000000004075 -554.026349859479 -0.000000000028 -554.026349859483 -0.000000000004 -554.026349859493 -0.000000000010 -554.026349859 16 5.518390228924e+02 -2.682357537323e+03 8.822144939051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.84039124e-01 -9.37477292e-01 -1.40374345e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001323314 0.026088626 0.000266777 -0.024997530 0.006380266 -0.002996923 0.000324147 0.004303760 0.007191164 0.009320630 0.002921034 0.001116745 0.000833297 0.008621802 0.003376640 0.002582772 -0.004495762 0.006623362 0.004467195 -0.015127343 0.000530392 0.005063301 0.009415589 0.000921035 -0.010105107 -0.018345187 -0.001607671 -0.007261816 -0.009086296 -0.001585866 0.011923860 0.007907308 0.001511585 0.004913458 -0.006931943 0.000543503 -0.002555328 -0.000114535 -0.007889592 0.004073565 -0.000232571 -0.000620584 0.000318093 0.001658940 0.001624672 0.000365567 -0.001162905 0.002183524 0.003378351 0.000416564 -0.002640762 0.001693037 -0.005621621 0.000140271 -0.008189362 0.002634311 -0.010441233 0.012547506 -0.005586102 0.002571108 -0.006824783 -0.004019530 -0.000901684 -0.001477931 -0.000671647 -0.000091516 0.000930392 0.001047242 0.000175053 0.026088626 0.007123147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.034012071889 -554.034024680707 -0.000012608818 -554.034024203500 0.000000477207 -554.034024970641 -0.000000767142 -554.034024981332 -0.000000010691 -554.034024988488 -0.000000007156 -554.034024988560 -0.000000000072 -554.034024988602 -0.000000000042 -554.034024988590 0.000000000012 -554.034024989 9 5.513667941042e+02 -2.678637951949e+03 8.806245288101e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786373 -18.785556 -13.973240 -9.962221 -9.961190 -9.936523 -9.907390 -9.906085 -9.905841 -9.903798 -9.900066 -9.897463 -0.971985 -0.956111 -0.815881 -0.775965 -0.719563 -0.680693 -0.637388 -0.633036 -0.559426 -0.541543 -0.521768 -0.489985 -0.471290 -0.450574 -0.435165 -0.403106 -0.400040 -0.386835 -0.370511 -0.365718 -0.345791 -0.339554 -0.318139 -0.312725 -0.307198 -0.302226 -0.300065 -0.284915 -0.269420 -0.202345 -0.181625 -0.174647 -0.028101 -0.017857 0.022387 0.044869 0.066431 0.085555 0.104952 0.107004 0.117334 0.126289 0.137978 0.141418 0.151868 0.158180 0.163604 0.171354 0.182455 0.191944 0.211823 0.234192 0.243485 0.244041 0.249588 0.278792 0.295155 0.306078 0.307644 0.314649 0.335613 0.339186 0.359604 0.366940 0.371370 0.383699 0.394846 0.395265 0.402138 0.413512 0.419799 0.435555 0.447518 0.449938 0.465231 0.480794 0.491600 0.505867 0.513395 0.549697 0.569353 0.577446 0.603509 0.619962 0.641747 0.665372 0.679745 0.695042 0.714418 0.724594 0.753644 0.780637 0.797442 0.802901 0.875533 0.900541 0.914158 0.935993 0.958848 0.971565 0.977811 0.998271 1.008055 1.018688 1.061982 1.112546 1.129907 1.137429 1.141314 1.164452 1.182660 1.188846 1.332129 1.395755 1.419237 1.458837 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2.074738 2.992689 2.288501 2.133446 2.425950 2.421018 2.469318 2.461586 2.649104 2.480202 2.508268 2.377892 2.721310 2.998672 2.956655 3.007015 2.984686 2.962388 2.946976 2.754035 2.816460 3.061510 2.730263 2.943274 2.936720 2.670855 2.724822 2.951748 2.822708 2.732083 2.772491 2.844045 2.863344 3.430670 5.033943 5.116325 57.410708 57.417224 57.408003 57.407779 57.411243 57.383996 57.382928 57.394697 57.386457 80.073425 105.845211 105.845595 5.513667941042D+02 PT1309.400S 2017-11-23T00:45:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.388736 -0.401890 -0.545507 -0.139317 -0.602347 -0.586005 0.121779 0.319108 -0.010452 -0.425725 0.171842 -0.388678 0.235521 0.247114 0.240343 0.225268 0.223572 0.242297 0.259227 0.260237 0.223542 0.366105 0.352703 0.00000 -9.93652 -9.90739 -9.90608 -9.90584 -9.90380 -9.90007 -9.89746 -0.97199 -0.95611 -0.81588 -0.77596 -0.71956 -0.68069 -0.63739 -0.63304 -0.55943 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13233 0.85941 0.95184 0.89801 1.15309 0.98611 1.30933 0.35437 0.23668 0.51595 1.13232 0.85941 0.95136 0.89924 0.98958 1.15688 1.30233 0.23663 0.36842 0.51309 1.15934 0.83112 0.83692 0.77122 0.96663 1.19722 0.90541 0.18681 0.53330 0.17145 1.17445 0.81415 0.73273 0.57651 0.90155 0.84619 0.80764 0.19406 0.05069 0.05766 1.17427 0.81415 0.72186 0.66334 0.84890 0.90076 0.92593 0.09202 0.17315 0.25750 1.17430 0.81413 0.72275 0.65598 0.86372 0.88525 0.91813 0.12075 0.15951 0.25207 1.17432 0.81392 0.74464 0.41337 0.89082 0.91013 0.81191 -0.05125 -0.07388 0.24003 1.17437 0.81391 0.75249 0.40715 0.89555 0.90788 0.79028 -0.05538 -0.23045 0.19035 1.17436 0.81390 0.76230 0.36584 0.94349 0.76253 0.85158 0.12540 0.02658 0.20543 1.17434 0.81411 0.74514 0.55361 0.89786 0.93656 0.79280 0.09988 0.19371 0.25038 1.17440 0.81400 0.76977 0.32187 0.77302 0.93445 0.83799 0.00615 -0.00746 0.20513 1.17433 0.81416 0.74373 0.53156 0.91964 0.89419 0.81746 0.15113 0.03864 0.27678 0.52014 0.24897 0.50913 0.24954 0.50993 0.25188 0.50967 0.27134 0.51170 0.26460 0.51612 0.24406 0.50021 0.22491 0.50386 0.23063 0.51345 0.27110 0.48491 0.15420 0.48639 0.16253 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.397088 -0.409249 -0.559416 -0.155636 -0.571880 -0.566598 0.125987 0.353852 -0.031403 -0.458382 0.170689 -0.361621 0.230885 0.241336 0.238190 0.218990 0.223700 0.239819 0.274884 0.265514 0.215451 0.360893 0.351081 0.00000 6.61370132e-01 -1.00940751e+00 1.11819656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6810 -2.5657 0.2842 3.0805 -66.2925 -67.3946 -70.9014 5.7390 2.9522 4.5306 1.9036 0.8015 -2.7052 5.7390 2.9522 4.5306 -44.9325 7.1270 8.4060 -3.3263 -56.9314 -4.1427 -0.0605 1.5669 7.5961 1.2089 -1581.8771 -635.5700 -191.7128 44.9093 -1.8668 30.9952 17.4978 -55.9094 7.3926 -465.0050 -319.3584 -164.1472 53.2170 -8.3570 -3.6948 0 -554.034025 5.488E-9 2.383E-5 1.4153163,0.5959302,-2.0112465,4.2667706,2.1948547,3.3684027 C01 [X(C9H11N1O2)] 0.6613701 -1.0094075 0.1118197 @ 0.000009117 -0.000010765 -0.000013192 0.000007965 -0.000019479 0.000014806 0.000025292 -0.000001677 -0.000056108 -0.000061098 -0.000041059 0.000097070 0.000029447 0.000037325 -0.000009862 0.000043506 0.000016674 -0.000050546 0.000016710 -0.000009946 -0.000009473 -0.000002266 0.000017903 0.000000831 -0.000040514 -0.000002017 0.000013474 -0.000047395 0.000001625 0.000009300 0.000007607 0.000059277 0.000003553 0.000021360 -0.000047909 0.000007107 0.000001061 0.000002567 -0.000007491 -0.000001776 -0.000011973 -0.000009997 -0.000011484 -0.000001169 -0.000003464 -0.000007509 -0.000008880 0.000004492 -0.000003023 -0.000001656 0.000003389 0.000012804 0.000003020 0.000004165 -0.000000537 -0.000002882 -0.000002841 -0.000000659 0.000002652 -0.000003415 -0.000000825 0.000011762 0.000004096 0.000000482 0.000000271 0.000004343 0.000001736 0.000006335 -0.000000237 154.10179999999997 AuxInfo=1/0/N:10,12,6,5,8,4,7,11,9,3,2,1/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:23OONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s4;s5;s5;s6;s6;s10;s3;s3;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000216088 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:10,12,6,5,8,4,7,11,9,3,2,1/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:23OONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s4;s5;s5;s6;s6;s10;s3;s3;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22288.inp" -scrdir="/scratch/" chk=000216088-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 000216088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000038 0.008324 0.002952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.976151e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 692.6125810630 142 332 142 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:10,12,6,5,8,4,7,11,9,3,2,1/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:23OONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s4;s5;s5;s6;s6;s10;s3;s3;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.718587 0.000000 5.017211 6.533702 0.000000 4.547481 6.089318 1.479013 0.000000 3.123086 5.048436 2.479078 1.565117 0.000000 4.875125 5.731687 2.575429 1.576322 2.469011 0.000000 2.477572 3.700733 3.189421 2.420217 1.523206 2.404400 0.000000 3.769088 4.232458 3.238274 2.434005 2.422145 1.522561 1.419531 0.000000 1.405352 2.413542 4.360504 3.785383 2.636562 3.745661 1.408062 2.462474 0.000000 4.260261 3.770003 4.428364 3.802708 3.752260 2.656451 2.450191 1.406013 2.855807 0.000000 2.422963 1.405969 5.309109 4.786145 3.897608 4.331974 2.437504 2.827325 1.424313 2.465853 0.000000 3.721425 2.479664 5.326430 4.781837 4.316585 3.901867 2.806144 2.431448 2.456563 1.417562 1.414173 0.000000 5.338622 7.046249 2.092128 1.104446 2.217007 2.224956 3.345555 3.357982 4.697076 4.717670 5.755040 5.752322 0.000000 3.040370 5.304402 2.511861 2.194894 1.106601 3.398983 2.229802 3.308670 2.968055 4.561799 4.326153 4.956399 2.745762 0.000000 3.405669 5.440678 3.378094 2.211900 1.108672 2.968816 2.180546 3.028403 3.105461 4.307213 4.366583 4.835730 2.408972 1.790803 0.000000 5.376262 6.216013 3.468195 2.219614 2.959241 1.110168 2.999901 2.174631 4.284432 3.128773 4.839607 4.368673 2.417357 3.998985 3.059811 0.000000 5.749652 6.365712 2.710154 2.235250 3.415774 1.105669 3.295979 2.212563 4.561946 2.964078 4.969285 4.318178 2.781565 4.206994 4.018060 1.784613 0.000000 5.354912 4.656815 4.926827 4.351636 4.605725 2.963813 3.450367 2.184074 3.950718 1.094978 3.453211 2.181144 5.175315 5.460586 5.135565 3.303286 2.929584 0.000000 4.628210 5.902820 1.028045 2.102458 2.696575 2.823143 2.966413 3.036407 3.931532 4.029665 4.742659 4.773582 2.978055 2.644265 3.755638 3.870394 2.894321 4.576925 0.000000 6.022993 7.397229 1.026250 2.110518 3.406542 2.913579 4.073937 3.852658 5.290988 4.942941 6.135593 5.979744 2.400875 3.504306 4.208881 3.725574 2.687840 5.245957 1.694608 0.000000 4.592154 2.723212 6.309270 5.818334 5.414122 4.824360 3.904463 3.429158 3.446088 2.183683 2.170756 1.098391 6.782947 6.041862 5.914372 5.235421 5.105120 2.511509 5.705776 6.898627 0.000000 0.990345 3.701555 4.605996 4.150694 2.642166 4.775504 2.525891 3.936934 1.972636 4.711447 3.252441 4.426372 4.820020 2.337657 2.847313 5.260167 5.692718 5.793647 4.362928 5.630581 5.384094 0.000000 3.702395 0.989661 7.183330 6.752382 5.842422 6.209750 4.410348 4.687307 3.248285 3.937958 1.976175 2.528761 7.730178 6.171490 6.252833 6.669661 6.740329 4.652156 6.511104 7.982995 2.347051 4.680689 0.000000 C9H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:10,12,6,5,8,4,7,11,9,3,2,1/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:23OONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s4;s5;s5;s6;s6;s10;s3;s3;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7415560 0.6813981 0.5351448 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= 4465 NPrTT= 22863 LenC2= 4257 LenP2D= 15074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.93D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.805415495210 -553.857115404114 -0.051699908905 -554.017687221205 -0.160571817091 -554.026928000345 -0.009240779140 -554.033131855354 -0.006203855009 -554.034039394280 -0.000907538926 -554.034082317369 -0.000042923089 -554.034087474458 -0.000005157089 -554.034048330471 0.000039143987 -554.034048213138 0.000000117333 -554.034048517495 -0.000000304357 -554.034048555567 -0.000000038072 -554.034048560627 -0.000000005060 -554.034048560712 -0.000000000085 -554.034048560732 -0.000000000020 -554.034048560744 -0.000000000012 -554.034048561 16 5.513666197654e+02 -2.678637558616e+03 8.806243092271e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 2.54D+02 7.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 6.63D+01 1.42D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 2.52D-01 5.44D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.15D-04 1.04D-03. 43 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.83D-08 1.42D-05. 5 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.45D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 6.58D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 326 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.139 -0.582 116.925 -7.811 2.360 65.748 253.087 14.131 240.349 -22.369 5.256 105.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.300S 2017-11-23T00:49:41.000+01:00 -18.78638 -18.78556 -13.97324 -9.96223 -9.96119 -9.93653 -9.90740 -9.90609 -9.90584 -9.90381 -9.90007 -9.89746 -0.97199 -0.95611 -0.81588 -0.77597 -0.71956 -0.68069 -0.63739 -0.63304 -0.55943 -0.54155 -0.52177 -0.48999 -0.47129 -0.45058 -0.43517 -0.40311 -0.40004 -0.38684 -0.37051 -0.36572 -0.34579 -0.33956 -0.31814 -0.31273 -0.30720 -0.30223 -0.30007 -0.28492 -0.26942 -0.20235 -0.18163 -0.17465 -0.02810 -0.01786 0.02238 0.04487 0.06643 0.08554 0.10495 0.10700 0.11733 0.12629 0.13797 0.14142 0.15186 0.15818 0.16360 0.17135 0.18245 0.19194 0.21182 0.23418 0.24348 0.24403 0.24958 0.27875 0.29515 0.30606 0.30765 0.31462 0.33561 0.33919 0.35960 0.36694 0.37137 0.38368 0.39483 0.39526 0.40211 0.41351 0.41972 0.43555 0.44751 0.44992 0.46520 0.48077 0.49160 0.50588 0.51339 0.54968 0.56935 0.57743 0.60349 0.61995 0.64173 0.66536 0.67975 0.69505 0.71442 0.72458 0.75366 0.78062 0.79744 0.80288 0.87554 0.90054 0.91415 0.93599 0.95884 0.97156 0.97780 0.99827 1.00805 1.01868 1.06198 1.11255 1.12989 1.13743 1.14131 1.16444 1.18265 1.18884 1.33213 1.39575 1.41922 1.45883 1.72738 1.74198 22.28501 22.54317 22.57590 22.58846 22.63846 22.66730 22.68075 22.71353 22.80527 31.47930 41.52662 41.52740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.397089 -0.409241 -0.559434 -0.155666 -0.571888 -0.566575 0.125786 0.353834 -0.031358 -0.458199 0.170590 -0.361566 0.230898 0.241345 0.238177 0.219008 0.223717 0.239813 0.274897 0.265521 0.215450 0.360897 0.351082 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.036192 -0.058159 -0.019015 0.075232 -0.092367 -0.123850 0.125786 0.353834 -0.031358 -0.218386 0.170590 -0.146116 0.00000 7.06472522e-01 9.82703382e-01 -6.19433027e-02 1.42139325e+02 -5.81603116e-01 1.16924977e+02 -7.81092770e+00 2.36009509e+00 6.57476755e+01 -12.5473 -4.0731 -0.0008 -0.0008 -0.0007 6.7347 75.3687 121.8891 140.7020 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.3359 121.8850 140.6972 236.4436 246.2281 265.6684 296.2096 320.5766 333.2635 356.2817 364.0958 419.0140 452.1914 486.7853 503.3110 559.4974 584.4428 624.1060 665.8982 711.9820 745.5678 760.7536 784.1416 824.9259 884.0605 897.9427 910.8150 924.7470 985.0087 1017.8899 1064.7498 1121.8055 1130.8506 1138.4337 1149.2059 1168.6901 1199.7135 1235.1040 1240.8329 1265.0414 1280.4377 1304.3008 1312.1713 1373.7502 1406.8491 1447.0710 1449.1079 1459.6267 1504.9177 1596.5062 1638.0317 1640.1103 2963.2488 2972.3690 3031.3135 3038.2993 3044.3390 3110.5721 3147.8870 3428.2135 3555.4754 3566.2130 3576.7652 4.0653 3.5126 4.4787 3.0698 2.8989 1.2978 5.7048 1.9497 1.1911 1.5266 1.9844 2.4167 4.8555 4.2958 3.7493 3.7870 4.1149 3.9810 1.7256 4.4170 6.5128 3.6833 1.5451 2.6085 2.1075 1.4364 2.6973 1.7885 4.0806 2.1332 1.6544 1.2284 1.1348 1.3677 1.3983 2.3141 1.4416 1.7144 1.9408 2.1934 1.9773 1.4971 1.9393 1.3246 4.9167 1.2192 2.3122 1.3090 3.6694 8.0314 3.5672 1.2872 1.0650 1.0607 1.1000 1.0953 1.0904 1.0884 1.0954 1.0448 1.0965 1.0658 1.0660 0.0136 0.0307 0.0522 0.1011 0.1036 0.0540 0.2949 0.1181 0.0779 0.1142 0.1550 0.2500 0.5850 0.5997 0.5596 0.6985 0.8281 0.9136 0.4508 1.3192 2.1330 1.2560 0.5597 1.0459 0.9705 0.6824 1.3184 0.9011 2.3327 1.3022 1.1050 0.9108 0.8550 1.0443 1.0881 1.8622 1.2225 1.5408 1.7606 2.0681 1.9101 1.5005 1.9673 1.4728 5.7335 1.5042 2.8607 1.6431 4.8963 12.0609 5.6393 2.0401 5.5097 5.5213 5.9551 5.9571 5.9541 6.2046 6.3950 7.2346 8.1669 7.9859 8.0354 0.0789 0.4175 1.4854 21.5614 12.4985 47.7629 16.0598 67.4138 9.4706 187.4834 3.5025 22.5627 4.4449 2.3280 0.3603 9.7690 2.7597 46.4998 188.0109 10.4797 11.5801 13.4626 39.3362 3.9165 7.7423 2.9497 17.2400 2.5264 38.9764 20.8031 11.3581 35.1122 8.5213 343.4395 10.9819 124.6672 0.1824 11.2678 33.2075 7.8296 1.3536 10.5318 15.9841 15.4496 20.4164 3.1944 20.5847 9.3792 77.8169 21.2807 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