Gaussian 09 GINC-KIMIK2158 CBGUSER 000160128 EM64L-G09RevD.01 1-Sep-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 134.0691 0 1 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,8.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s6;s7;s3s8;s5;s6;s7;s8;s8;s9;s9;s9;s4;s4;s1;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29788.inp" -scrdir="/scratch/" chk=000160128.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160128 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 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 5 21 7 23 10 6 19 20 6 7 11 8 12 9 13 10 14 15 16 17 18 22 1.431 0.9721 1.4306 0.972 1.227 1.466 1.0187 1.0194 1.5501 1.543 1.0965 1.5405 1.0967 1.5247 1.0949 1.508 1.0965 1.0957 1.0953 1.094 1.0954 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 6 6 19 1 1 1 6 6 7 4 4 4 5 5 8 2 2 2 5 5 9 6 6 6 10 10 14 7 7 7 16 16 17 3 3 8 1 2 4 4 4 5 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 10 10 10 21 23 19 20 20 6 7 11 7 11 11 5 8 12 8 12 12 5 9 13 9 13 13 10 14 15 14 15 15 16 17 18 17 18 18 8 22 22 107.9722 108.0198 109.7938 109.6784 105.9565 108.4356 108.2146 106.5236 115.1517 110.162 108.0 110.5091 107.614 109.1893 112.2333 109.8389 107.3501 108.8543 108.4421 106.9905 114.4168 109.7205 108.1556 112.3161 110.8045 110.5174 107.5565 108.5534 106.8883 111.5221 111.1059 110.22 108.7661 106.4619 108.6118 123.2831 120.4323 116.2635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 23 23 23 19 19 19 20 20 20 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 4 4 4 5 5 5 12 12 12 2 2 2 5 5 5 13 13 13 6 6 14 14 15 15 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 6 7 11 5 9 13 5 8 12 5 8 12 4 8 12 4 8 12 4 8 12 2 9 13 2 9 13 2 9 13 10 14 15 10 14 15 10 14 15 16 17 18 16 17 18 16 17 18 3 22 3 22 3 22 -55.6692 69.8752 -174.2151 68.1025 -56.9504 -173.3962 -64.6828 172.4551 56.2375 179.277 56.4149 -59.8027 -175.8254 -55.697 63.6416 62.8077 -177.0639 -57.7253 -59.609 60.5194 179.8579 -66.1953 55.2808 177.0335 55.2914 176.7675 -61.4798 178.8601 -59.6638 62.089 62.5062 -57.8096 -176.1045 -59.2898 -179.6056 62.0995 179.9249 59.6091 -58.6858 58.8038 -179.6692 -59.2222 -62.8985 58.6285 179.0755 174.4954 -63.9776 56.4693 119.4125 -62.2533 -118.4092 59.925 -3.0944 175.2398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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= 3741 NPrTT= 18777 LenC2= 3593 LenP2D= 12767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.47D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00248 0.00281 0.00412 0.00525 0.00534 0.00720 0.01454 0.02212 0.03948 0.04142 0.04233 0.04663 0.04844 0.05078 0.05367 0.05453 0.05618 0.05925 0.06102 0.06665 0.07368 0.07648 0.08798 0.12329 0.14851 0.15696 0.15877 0.16029 0.16079 0.16417 0.16441 0.16820 0.18044 0.18612 0.18911 0.19777 0.21174 0.21499 0.23587 0.23987 0.28539 0.29429 0.30709 0.31683 0.32444 0.33342 0.33728 0.34043 0.34136 0.34212 0.34235 0.34400 0.34469 0.35021 0.37004 0.41185 0.42658 0.44509 0.46741 0.52332 0.53452 0.87983 RFO step: Lambda=-1.81396205D-07. 1 2 3 0.00128363 0.00000177 0.00000000 0.00000171 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.77365 1.88592 2.82411 1.86704 2.38741 2.78116 1.93687 1.94445 2.94465 2.92147 2.08935 2.99518 2.09139 2.89884 2.09106 2.85524 2.08885 2.08294 2.08721 2.08872 2.09258 2.11087 1.83147 1.91208 1.98632 1.97340 1.93525 1.95296 1.91112 1.84997 1.93693 1.90427 1.90615 1.89602 1.99210 1.88653 1.93862 1.88270 1.86409 1.79744 1.93937 1.91331 1.97524 1.89003 1.94245 1.92158 1.86975 1.90112 1.92355 1.91942 1.92774 1.93093 1.92453 1.94506 1.88938 1.89976 1.87234 2.15237 2.10301 2.02565 -1.48640 0.66872 2.72281 2.93611 0.81615 -1.33824 -2.69782 1.41177 -0.65931 1.35681 -0.81679 -2.88787 -2.92458 -0.71967 1.31765 1.21810 -2.86018 -0.82286 -0.88305 1.32185 -2.92401 -0.85609 1.23934 -2.88163 1.30846 -2.87930 -0.71708 -2.87469 -0.77926 1.38295 1.14199 -0.94979 -3.03520 -1.00870 -3.10048 1.09729 -3.05740 1.13401 -0.95141 1.08303 -3.11056 -1.03319 -0.92931 1.16028 -3.04554 -3.06253 -0.97294 1.10443 -1.31581 1.75555 0.74304 -2.46878 2.87242 -0.33940 0.00005 -0.00001 -0.00006 0.00003 -0.00009 -0.00003 0.00006 0.00006 0.00009 0.00007 0.00001 0.00002 0.00006 -0.00003 0.00004 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00003 -0.00002 0.00001 0.00002 0.00004 0.00002 -0.00003 -0.00005 0.00001 0.00001 -0.00005 0.00003 0.00002 0.00003 0.00000 -0.00003 0.00006 -0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00003 -0.00009 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00005 -0.00007 -0.00007 0.00002 -0.00022 -0.00009 -0.00010 0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00008 0.00002 -0.00004 -0.00002 0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00005 0.00006 -0.00011 -0.00006 0.00006 0.00000 0.00016 -0.00014 -0.00008 0.00008 -0.00003 -0.00007 0.00004 0.00004 0.00001 -0.00017 0.00014 0.00020 -0.00004 -0.00006 0.00011 -0.00020 0.00000 -0.00007 0.00000 0.00015 0.00013 -0.00019 -0.00001 0.00004 0.00000 -0.00007 0.00005 0.00001 -0.00002 0.00013 0.00003 -0.00015 -0.00006 -0.00005 -0.00007 -0.00019 -0.00042 -0.00035 -0.00022 -0.00020 -0.00043 -0.00016 -0.00014 -0.00037 -0.00014 -0.00014 -0.00006 -0.00029 -0.00029 -0.00021 -0.00026 -0.00025 -0.00018 0.00019 0.00033 0.00025 0.00025 0.00039 0.00031 0.00028 0.00041 0.00034 0.00003 -0.00009 -0.00015 0.00008 -0.00003 -0.00010 0.00020 0.00008 0.00002 0.00008 0.00017 0.00009 -0.00021 -0.00012 -0.00020 -0.00003 0.00006 -0.00001 0.00041 0.00065 0.00045 0.00068 0.00039 0.00063 0.00005 0.00002 -0.00009 0.00007 -0.00007 0.00004 0.00014 0.00015 0.00035 0.00008 0.00003 -0.00002 0.00013 -0.00008 0.00007 0.00014 0.00011 -0.00006 0.00001 0.00002 0.00001 0.00002 0.00026 0.00005 0.00029 0.00030 0.00045 0.00021 0.00004 -0.00004 -0.00009 -0.00004 -0.00009 0.00013 0.00010 0.00024 -0.00004 -0.00009 -0.00036 0.00019 -0.00003 -0.00011 0.00009 -0.00013 0.00000 0.00029 -0.00029 0.00014 -0.00009 0.00004 -0.00010 0.00006 0.00000 0.00003 -0.00012 0.00004 -0.00002 0.00018 0.00006 -0.00023 -0.00055 -0.00049 -0.00060 -0.00172 -0.00192 -0.00182 0.00229 0.00216 0.00239 0.00114 0.00102 0.00124 -0.00048 -0.00028 -0.00079 -0.00062 -0.00042 -0.00093 -0.00043 -0.00023 -0.00073 -0.00038 -0.00025 -0.00030 -0.00015 -0.00002 -0.00006 -0.00031 -0.00018 -0.00022 -0.00085 -0.00073 -0.00053 -0.00107 -0.00095 -0.00074 -0.00073 -0.00061 -0.00041 0.00017 0.00006 0.00006 -0.00010 -0.00022 -0.00022 0.00001 -0.00011 -0.00011 0.00318 0.00328 0.00295 0.00305 0.00280 0.00290 0.00000 -0.00002 -0.00016 0.00000 -0.00005 -0.00018 0.00005 0.00005 0.00042 0.00008 0.00002 -0.00001 0.00015 -0.00016 0.00010 0.00010 0.00009 -0.00003 -0.00002 -0.00001 0.00005 0.00005 0.00031 0.00011 0.00018 0.00024 0.00051 0.00021 0.00020 -0.00018 -0.00017 0.00004 -0.00012 0.00006 0.00014 0.00028 -0.00003 -0.00025 -0.00022 0.00039 -0.00007 -0.00017 0.00020 -0.00033 0.00000 0.00022 -0.00030 0.00030 0.00004 -0.00015 -0.00011 0.00010 0.00000 -0.00004 -0.00007 0.00005 -0.00004 0.00031 0.00010 -0.00039 -0.00061 -0.00053 -0.00067 -0.00191 -0.00234 -0.00217 0.00207 0.00196 0.00196 0.00098 0.00087 0.00087 -0.00062 -0.00042 -0.00085 -0.00091 -0.00071 -0.00114 -0.00068 -0.00048 -0.00091 -0.00019 0.00007 -0.00004 0.00011 0.00037 0.00026 -0.00003 0.00024 0.00012 -0.00082 -0.00082 -0.00068 -0.00099 -0.00098 -0.00084 -0.00054 -0.00053 -0.00039 0.00026 0.00023 0.00015 -0.00031 -0.00034 -0.00042 -0.00002 -0.00005 -0.00012 0.00360 0.00394 0.00339 0.00373 0.00319 0.00353 2.77364 1.88589 2.82395 1.86704 2.38736 2.78099 1.93692 1.94450 2.94506 2.92156 2.08937 2.99516 2.09153 2.89868 2.09116 2.85533 2.08894 2.08291 2.08719 2.08872 2.09263 2.11092 1.83178 1.91219 1.98650 1.97364 1.93576 1.95318 1.91132 1.84980 1.93676 1.90431 1.90603 1.89609 1.99224 1.88682 1.93859 1.88245 1.86387 1.79783 1.93930 1.91314 1.97544 1.88970 1.94245 1.92180 1.86945 1.90141 1.92359 1.91927 1.92763 1.93103 1.92453 1.94502 1.88931 1.89981 1.87230 2.15268 2.10311 2.02526 -1.48701 0.66819 2.72214 2.93420 0.81381 -1.34041 -2.69575 1.41373 -0.65736 1.35779 -0.81592 -2.88700 -2.92520 -0.72009 1.31680 1.21719 -2.86089 -0.82400 -0.88373 1.32137 -2.92492 -0.85628 1.23941 -2.88168 1.30856 -2.87892 -0.71683 -2.87472 -0.77902 1.38307 1.14117 -0.95060 -3.03588 -1.00968 -3.10146 1.09645 -3.05793 1.13348 -0.95180 1.08329 -3.11033 -1.03304 -0.92963 1.15994 -3.04596 -3.06255 -0.97299 1.10430 -1.31221 1.75949 0.74643 -2.46505 2.87561 -0.33588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000028 0.008084 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.958475e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 5 21 7 23 10 6 19 20 6 7 11 8 12 9 13 10 14 15 16 17 18 22 1.4677 0.998 1.4945 0.988 1.2634 1.4717 1.0249 1.029 1.5582 1.546 1.1056 1.585 1.1067 1.534 1.1065 1.5109 1.1054 1.1022 1.1045 1.1053 1.1073 1.117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 6 6 19 1 1 1 6 6 7 4 4 4 5 5 8 2 2 2 5 5 9 6 6 6 10 10 14 7 7 7 16 16 17 3 3 8 1 2 4 4 4 5 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 10 10 10 21 23 19 20 20 6 7 11 7 11 11 5 8 12 8 12 12 5 9 13 9 13 13 10 14 15 14 15 15 16 17 18 17 18 18 8 22 22 104.9357 109.5542 113.8077 113.0677 110.8816 111.8964 109.4993 105.9958 110.9778 109.1069 109.2143 108.6342 114.1392 108.0904 111.0746 107.8708 106.8044 102.9856 111.1176 109.6246 113.1731 108.2909 111.2943 110.0986 107.1287 108.9259 110.2113 109.9744 110.4516 110.6342 110.2677 111.4435 108.2537 108.8484 107.2772 123.3218 120.4938 116.0612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 21 21 21 23 23 23 19 19 19 20 20 20 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 4 4 4 5 5 5 12 12 12 2 2 2 5 5 5 13 13 13 6 6 14 14 15 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 6 7 11 5 9 13 5 8 12 5 8 12 4 8 12 4 8 12 4 8 12 2 9 13 2 9 13 2 9 13 10 14 15 10 14 15 10 14 15 16 17 18 16 17 18 16 17 18 3 22 3 22 3 -85.1646 38.3151 156.0057 168.2267 46.7619 -76.6754 -154.5736 80.8883 -37.7759 77.7394 -46.7987 -165.463 -167.566 -41.2343 75.4957 69.7918 -163.8765 -47.1465 -50.595 75.7367 -167.5334 -49.0503 71.009 -165.1054 74.9691 -164.9715 -41.0859 -164.7077 -44.6484 79.2372 65.4315 -54.4187 -173.9041 -57.7941 -177.6443 62.8703 -175.1759 64.9739 -54.5115 62.0533 -178.2217 -59.1974 -53.2458 66.4792 -174.4965 -175.4702 -55.7452 63.279 -75.3905 100.5856 42.5731 -141.4508 164.5775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.0691 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,8.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s6;s7;s3s8;s5;s6;s7;s8;s8;s9;s9;s9;s4;s4;s1;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.865357 0.000000 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6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13230 0.85949 0.94406 0.91059 1.32003 1.14918 0.99345 0.50200 0.40123 0.19596 1.13228 0.85954 0.94236 0.89931 1.29438 1.16363 1.00942 0.49900 0.40158 0.22292 1.13253 0.85916 0.98049 0.84381 0.99810 1.07309 1.30538 0.33546 0.21483 0.42645 1.15940 0.83096 0.84038 0.82657 0.99405 0.97217 1.09727 0.21650 0.24160 0.39877 1.17441 0.81399 0.74422 0.54083 0.91251 0.82245 0.83162 0.06239 0.08781 0.14881 1.17436 0.81410 0.73146 0.58197 0.88097 0.85121 0.86320 0.04573 0.11531 0.12025 1.17440 0.81407 0.74451 0.52873 0.86533 0.89404 0.80873 0.04306 0.15491 0.08188 1.17422 0.81411 0.72981 0.62608 0.86727 0.93240 0.90520 0.07331 0.17810 0.16729 1.17420 0.81429 0.72677 0.68143 0.90966 0.89367 0.93054 0.20290 0.14816 0.23087 1.17464 0.81392 0.80316 0.44737 0.70437 0.85251 0.92628 0.14644 0.04489 0.15202 0.51901 0.21665 0.52267 0.22971 0.52316 0.24948 0.51260 0.27032 0.50994 0.24401 0.51140 0.26705 0.51257 0.26563 0.51196 0.24950 0.51020 0.21597 0.50983 0.22681 0.50176 0.18414 0.51637 0.28825 0.49963 0.17855 2.1095 -3.3941 -1.4134 4.2388 -67.7512 -64.4434 -56.4582 12.9904 1.7337 0.0882 -4.8670 -1.5591 6.4261 12.9904 1.7337 0.0882 0.8545 -24.1315 -15.6170 -1.4914 -11.0704 -5.0158 6.4614 6.8240 4.2811 -5.4327 -1578.1025 -446.3920 -232.1313 88.1611 0.4737 -2.1706 -6.5601 -25.9973 -2.1350 -367.1533 -266.5506 -125.5712 -21.8469 10.4284 -8.4824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,8.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s6;s7;s3s8;s5;s6;s7;s8;s8;s9;s9;s9;s4;s4;s1;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.649330 0.000000 4.298047 5.982105 0.000000 3.760845 3.857728 3.142025 0.000000 1.467750 2.379445 3.746100 2.461633 0.000000 2.507642 3.015041 3.177670 1.471729 1.558241 0.000000 2.461539 1.494453 5.127357 3.050302 1.545978 2.557938 0.000000 2.858525 4.238695 2.444629 2.566330 2.591613 1.584979 3.945138 0.000000 3.098445 2.497687 5.977959 4.304612 2.570922 3.924214 1.533999 5.160705 0.000000 3.243553 5.158491 1.263365 3.091141 3.004653 2.537899 4.512382 1.510926 5.418250 0.000000 2.066664 3.344657 3.296645 2.626898 1.105638 2.185963 2.176590 2.952615 2.702123 2.798773 0.000000 2.867883 2.590093 4.172379 2.098174 2.170565 1.106715 2.670954 2.179731 4.178134 3.465278 3.075136 0.000000 3.392229 2.137431 5.188231 2.591211 2.165237 2.631422 1.106541 4.187903 2.193276 4.791690 2.622745 2.700573 0.000000 3.911331 4.930395 2.696167 2.753326 3.521988 2.183116 4.721923 1.105371 6.048896 2.158414 3.892883 2.503302 4.770222 0.000000 2.548133 4.133760 3.310599 3.485605 2.843005 2.204630 4.151739 1.102246 5.306317 2.153058 3.387544 2.458790 4.615132 1.813351 0.000000 2.759437 2.778671 6.160228 4.939882 2.781935 4.287189 2.183399 5.277310 1.104504 5.454066 2.907024 4.561805 3.108387 6.267192 5.231238 0.000000 3.617358 3.454956 5.730886 4.286264 2.880222 4.190306 2.179344 5.381865 1.105304 5.376077 2.580778 4.666829 2.512198 6.257820 5.694255 1.790644 0.000000 4.040721 2.769658 6.999579 5.026677 3.533648 4.742620 2.195764 6.084038 1.107346 6.458856 3.764669 4.814286 2.578453 6.907928 6.208710 1.799002 1.781833 0.000000 4.572491 4.359391 3.678874 1.024947 3.352755 2.105784 3.782646 2.993523 5.125393 3.719915 3.639698 2.322835 3.176953 2.801461 3.905435 5.812499 5.167603 5.732881 0.000000 4.095625 4.655609 2.427098 1.028959 2.848312 2.100343 3.653850 2.734859 4.686257 2.734552 2.612226 2.975393 3.268759 2.933286 3.768701 5.267907 4.449395 5.502379 1.691476 0.000000 0.997984 2.036917 5.133523 4.157861 1.976188 2.846612 2.422919 3.359239 3.129604 4.052841 2.837507 2.819944 3.400759 4.297658 2.891079 2.778188 3.904316 3.870628 4.847164 4.686516 0.000000 2.996022 5.337558 2.067864 3.968150 3.190891 3.202338 4.727243 2.239107 5.400968 1.117025 2.897360 4.087105 5.221227 3.064697 2.403224 5.218740 5.373109 6.484971 4.703430 3.638498 3.886460 0.000000 3.506037 0.987994 6.907899 4.627372 3.256076 3.943323 2.048876 5.219743 2.596763 6.122034 4.118165 3.469685 2.516273 5.880488 5.109551 2.927887 3.626171 2.453857 5.072411 5.439697 2.835394 6.280371 0.000000 2.2360116 0.7365273 0.7081271 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= 125 126 126 126 126 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 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 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= 3741 NPrTT= 18777 LenC2= 3592 LenP2D= 12715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -515.901318056601 -515.993840760277 -0.092522703676 -516.104783772318 -0.110943012041 -515.600271266095 0.504512506222 -516.110314877062 -0.510043610966 -516.166252579653 -0.055937702591 -516.166555687462 -0.000303107809 -516.166639772756 -0.000084085294 -516.166642032306 -0.000002259550 -516.166568953930 0.000073078376 -516.166569239700 -0.000000285770 -516.166569144643 0.000000095057 -516.166569279087 -0.000000134444 -516.166569283962 -0.000000004875 -516.166569284079 -0.000000000116 -516.166569284097 -0.000000000018 -516.166569284099 -0.000000000002 -516.166569284 17 5.144192045142e+02 -2.374593845692e+03 7.610060414362e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104621. IVT= 68492 IEndB= 68492 NGot= 2818572288 MDV= 2786491796 LenX= 2786491796 LenY= 2786475479 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.29932300e-01 -1.33532999e+00 -5.56057446e-01 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 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006552513 0.028086580 -0.005353889 0.009478153 -0.032419984 -0.010330505 -0.015657239 0.040123950 -0.000731938 0.004230485 -0.006457810 0.009489787 -0.002313305 -0.007870132 0.011402710 -0.005258331 -0.001050538 0.005549947 -0.004862687 0.005499507 0.014381683 0.001760355 0.008343740 -0.003924744 -0.000801944 0.003848411 0.004874155 0.006549884 -0.025391684 -0.000328845 -0.004440092 0.002267161 0.002059985 0.008913342 0.002408665 -0.013406741 0.000096750 -0.007159313 0.002526948 -0.000972763 -0.010456834 -0.001270855 0.000976402 0.004717328 -0.002615426 -0.004177247 0.005582810 -0.004461503 -0.001586874 0.005425039 0.004918540 0.004073606 -0.004162522 0.002914756 0.009982326 -0.002358561 0.007501782 -0.010419272 -0.006289181 0.000672899 0.002779093 -0.006094146 -0.018122777 0.001954490 -0.006966524 0.007424586 0.006247381 0.010374039 -0.013170553 0.040123950 0.010227642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.190886417538 -516.190923368663 -0.000036951124 -516.190922945594 0.000000423069 -516.190923895200 -0.000000949606 -516.190923930834 -0.000000035634 -516.190923971790 -0.000000040957 -516.190923972334 -0.000000000543 -516.190923972374 -0.000000000040 -516.190923972377 -0.000000000003 -516.190923972 9 5.137539548460e+02 -2.366683694850e+03 7.577984769381e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104621. IVT= 68492 IEndB= 68492 NGot= 2818572288 MDV= 2786491796 LenX= 2786491796 LenY= 2786475479 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= 8001 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 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 -18.775509 -18.760912 -18.751260 -13.979372 -9.980871 -9.956193 -9.949080 -9.940804 -9.899720 -9.895489 -0.949311 -0.946445 -0.914534 -0.812492 -0.704944 -0.687728 -0.633777 -0.566476 -0.544901 -0.501370 -0.465267 -0.456294 -0.436662 -0.422283 -0.405434 -0.387840 -0.380081 -0.375949 -0.363702 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57.381116 57.373814 80.072940 105.851342 105.846846 105.846969 5.137539548460D+02 PT3101.400S Fri Sep 1 14:56:36 2017 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 O N C C C C C C H H H H H H H H H H H H H -0.408289 -0.424423 -0.169298 -0.577669 -0.139039 -0.178558 -0.109666 -0.467792 -0.712493 -0.065599 0.264336 0.247616 0.227356 0.217074 0.246045 0.221559 0.221800 0.238541 0.273834 0.263368 0.314094 0.195381 0.321822 0.00000 -9.95619 -9.94908 -9.94080 -9.89972 -9.89549 -0.94931 -0.94645 -0.91453 -0.81249 -0.70494 -0.68773 -0.63378 -0.56648 -0.54490 -0.50137 -0.46527 -0.45629 -0.43666 -0.42228 -0.40543 -0.38784 -0.38008 -0.37595 -0.36370 -0.34464 -0.33935 -0.32661 -0.32332 -0.30426 -0.29520 -0.27085 -0.23822 -0.22363 -0.19918 -0.18390 -0.07542 0.02164 0.06429 0.08464 0.09527 0.10002 0.11214 0.12203 0.12614 0.13325 0.14373 0.15063 0.16065 0.16633 0.16832 0.17583 0.19121 0.19304 0.21446 0.22415 0.22909 0.24234 0.25938 0.28245 0.29734 0.31172 0.32227 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13234 0.85948 0.94262 0.92064 1.22739 1.14902 1.06507 0.45012 0.42672 0.29187 1.13233 0.85956 0.93839 0.91940 1.03948 1.34866 1.05304 0.28979 0.55101 0.36646 1.13256 0.85915 0.97838 0.86330 0.98235 1.30583 1.07003 0.34081 0.41379 0.27542 1.15930 0.83118 0.83089 0.77017 1.17966 0.93056 0.97001 0.50322 0.16843 0.22637 1.17448 0.81397 0.74541 0.54533 0.89225 0.79573 0.85091 0.03698 0.05081 0.15024 1.17443 0.81406 0.73161 0.58832 0.85487 0.85497 0.85397 0.07958 0.14279 0.13458 1.17448 0.81406 0.74485 0.56015 0.87455 0.95034 0.70611 0.07549 0.17270 0.01757 1.17428 0.81416 0.72955 0.63283 0.86496 0.91770 0.89626 0.11082 0.14611 0.14861 1.17423 0.81432 0.72471 0.69010 0.89883 0.90476 0.91465 0.19701 0.17645 0.22130 1.17471 0.81392 0.80023 0.48008 0.68611 0.95745 0.80684 0.14106 0.14391 0.07203 0.51786 0.26299 0.51551 0.21859 0.51178 0.24154 0.50781 0.26600 0.50785 0.26436 0.50614 0.25050 0.50753 0.26533 0.51004 0.28448 0.50227 0.21507 0.49381 0.20753 0.47212 0.16934 0.51065 0.28797 0.48618 0.15843 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 O N C C C C C C H H H H H H H H H H H H H -0.465269 -0.498119 -0.221621 -0.569784 -0.056100 -0.229190 -0.090301 -0.435287 -0.716357 -0.076330 0.219155 0.265906 0.246679 0.226187 0.227795 0.243368 0.227140 0.205486 0.282667 0.298663 0.358545 0.201381 0.355388 0.00000 1.38569403e+00 -4.68262904e-01 -5.76774698e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5221 -1.1902 -1.4660 3.9964 -58.8866 -60.1882 -62.4769 0.9632 5.4223 1.9078 1.6306 0.3290 -1.9596 0.9632 5.4223 1.9078 68.9415 0.3237 -8.2588 -10.7130 13.3556 -31.8818 7.2554 10.8261 -0.9840 -1.7007 -1416.8934 -374.2412 -327.2585 -140.2497 69.7389 -87.8024 15.2460 43.3423 7.8475 -310.1120 -323.9100 -124.0320 10.9936 4.8759 -27.1195 0 -516.190924 6.855E-9 4.903E-5 1.2123083,0.2446251,-1.4569334,0.716145,4.031358,1.4183995 C01 [X(C6H13N1O3)] 1.385694 -0.4682629 -0.5767747 @ 0.000001439 0.000040331 0.000006475 0.000015380 -0.000028451 0.000097323 0.000035297 0.000042502 -0.000062648 0.000011143 0.000064126 -0.000027048 -0.000006006 0.000012010 0.000031831 -0.000072628 -0.000145004 0.000115163 0.000016828 0.000087274 -0.000092223 0.000039235 0.000091746 -0.000080777 0.000022967 -0.000048208 -0.000035213 -0.000078857 -0.000072945 0.000164317 -0.000004837 0.000021532 -0.000001921 0.000005785 -0.000002541 -0.000078797 -0.000001665 -0.000044744 -0.000002558 0.000009351 -0.000032652 -0.000015953 -0.000025334 0.000001917 0.000008163 -0.000010167 -0.000000059 0.000015986 -0.000007636 0.000003467 0.000008431 -0.000001007 -0.000003511 0.000002080 0.000027757 -0.000057949 -0.000042911 -0.000017846 0.000027205 0.000047467 -0.000009311 0.000030633 0.000002972 0.000020771 -0.000005887 -0.000040602 0.000029343 0.000019205 -0.000019555 134.0691 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,8.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s6;s7;s3s8;s5;s6;s7;s8;s8;s9;s9;s9;s4;s4;s1;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000160128 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,8.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s6;s7;s3s8;s5;s6;s7;s8;s8;s9;s9;s9;s4;s4;s1;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23210.inp" -scrdir="/scratch/" chk=000160128-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160128 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 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000074 0.023890 0.008791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.355556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 578.9403360727 126 292 126 40 40 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 0 134.0691 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,8.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s6;s7;s3s8;s5;s6;s7;s8;s8;s9;s9;s9;s4;s4;s1;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.649330 0.000000 4.298046 5.982104 0.000000 3.760845 3.857728 3.142025 0.000000 1.467750 2.379445 3.746100 2.461634 0.000000 2.507641 3.015040 3.177670 1.471729 1.558241 0.000000 2.461538 1.494454 5.127357 3.050302 1.545977 2.557937 0.000000 2.858525 4.238695 2.444629 2.566331 2.591614 1.584980 3.945138 0.000000 3.098445 2.497688 5.977959 4.304613 2.570923 3.924214 1.534000 5.160706 0.000000 3.243554 5.158491 1.263365 3.091141 3.004652 2.537899 4.512382 1.510927 5.418251 0.000000 2.066664 3.344657 3.296645 2.626898 1.105637 2.185963 2.176590 2.952616 2.702123 2.798773 0.000000 2.867883 2.590093 4.172379 2.098174 2.170565 1.106714 2.670954 2.179731 4.178135 3.465278 3.075136 0.000000 3.392229 2.137431 5.188231 2.591211 2.165237 2.631422 1.106541 4.187904 2.193276 4.791690 2.622745 2.700573 0.000000 3.911331 4.930395 2.696167 2.753327 3.521989 2.183117 4.721923 1.105371 6.048897 2.158414 3.892884 2.503302 4.770223 0.000000 2.548133 4.133760 3.310599 3.485606 2.843005 2.204630 4.151739 1.102247 5.306318 2.153058 3.387544 2.458791 4.615133 1.813352 0.000000 2.759437 2.778671 6.160228 4.939882 2.781935 4.287189 2.183399 5.277310 1.104503 5.454066 2.907024 4.561805 3.108388 6.267193 5.231238 0.000000 3.617357 3.454957 5.730886 4.286264 2.880222 4.190306 2.179344 5.381865 1.105304 5.376077 2.580778 4.666829 2.512198 6.257820 5.694256 1.790644 0.000000 4.040720 2.769658 6.999578 5.026676 3.533647 4.742619 2.195764 6.084038 1.107346 6.458856 3.764668 4.814286 2.578452 6.907928 6.208710 1.799001 1.781833 0.000000 4.572491 4.359391 3.678874 1.024947 3.352755 2.105784 3.782645 2.993523 5.125394 3.719915 3.639698 2.322834 3.176954 2.801461 3.905436 5.812499 5.167603 5.732881 0.000000 4.095624 4.655609 2.427098 1.028959 2.848311 2.100344 3.653850 2.734860 4.686257 2.734552 2.612226 2.975393 3.268759 2.933287 3.768702 5.267907 4.449395 5.502379 1.691477 0.000000 0.997983 2.036917 5.133522 4.157861 1.976188 2.846611 2.422920 3.359240 3.129605 4.052841 2.837507 2.819945 3.400760 4.297658 2.891079 2.778188 3.904317 3.870628 4.847164 4.686516 0.000000 2.996022 5.337557 2.067863 3.968149 3.190891 3.202338 4.727242 2.239107 5.400968 1.117025 2.897360 4.087104 5.221227 3.064697 2.403224 5.218739 5.373109 6.484970 4.703429 3.638498 3.886459 0.000000 3.506036 0.987995 6.907899 4.627372 3.256076 3.943323 2.048876 5.219743 2.596763 6.122034 4.118164 3.469686 2.516272 5.880488 5.109551 2.927886 3.626170 2.453856 5.072411 5.439696 2.835395 6.280370 0.000000 C6H13NO3 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 0 134.0691 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,8.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s6;s7;s3s8;s5;s6;s7;s8;s8;s9;s9;s9;s4;s4;s1;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2360114 0.7365273 0.7081272 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= 3741 NPrTT= 18777 LenC2= 3592 LenP2D= 12715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -515.946325753127 -516.030528382671 -0.084202629544 -516.123695120022 -0.093166737351 -515.521402642368 0.602292477655 -516.121277076434 -0.599874434067 -516.190546073536 -0.069268997102 -516.190644523894 -0.000098450357 -516.190775825416 -0.000131301522 -516.190782495610 -0.000006670194 -516.190931701781 -0.000149206171 -516.190931663939 0.000000037842 -516.190931819154 -0.000000155214 -516.190931878314 -0.000000059160 -516.190931890524 -0.000000012210 -516.190931890989 -0.000000000465 -516.190931890995 -0.000000000007 -516.190931891005 -0.000000000009 -516.190931891 17 5.137539329904e+02 -2.366683732046e+03 7.577985310918e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33086541. 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= 8001 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= 4.78D-15 1.39D-09 XBig12= 9.75D+01 4.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.78D-15 1.39D-09 XBig12= 2.13D+01 9.76D-01. 69 vectors produced by pass 2 Test12= 4.78D-15 1.39D-09 XBig12= 4.47D-02 2.52D-02. 69 vectors produced by pass 3 Test12= 4.78D-15 1.39D-09 XBig12= 2.16D-05 5.36D-04. 34 vectors produced by pass 4 Test12= 4.78D-15 1.39D-09 XBig12= 8.45D-10 3.36D-06. 3 vectors produced by pass 5 Test12= 4.78D-15 1.39D-09 XBig12= 3.78D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.825 -2.313 78.442 4.060 1.741 74.412 135.163 -0.996 135.295 21.144 9.625 128.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT652.100S Fri Sep 1 14:59:27 2017 -18.77550 -18.76091 -18.75126 -13.97936 -9.98087 -9.95620 -9.94908 -9.94081 -9.89973 -9.89549 -0.94931 -0.94644 -0.91453 -0.81249 -0.70495 -0.68773 -0.63378 -0.56648 -0.54490 -0.50137 -0.46527 -0.45629 -0.43666 -0.42228 -0.40543 -0.38784 -0.38008 -0.37595 -0.36370 -0.34464 -0.33935 -0.32661 -0.32332 -0.30426 -0.29520 -0.27085 -0.23822 -0.22363 -0.19918 -0.18390 -0.07542 0.02164 0.06429 0.08464 0.09527 0.10002 0.11214 0.12204 0.12613 0.13325 0.14374 0.15063 0.16065 0.16633 0.16832 0.17583 0.19122 0.19303 0.21446 0.22415 0.22909 0.24234 0.25938 0.28245 0.29734 0.31173 0.32227 0.34288 0.36397 0.37941 0.38777 0.40595 0.40702 0.42896 0.43320 0.44911 0.47089 0.48837 0.49843 0.50586 0.52400 0.58501 0.63008 0.64525 0.65465 0.68832 0.69703 0.72466 0.77909 0.79482 0.83152 0.85660 0.87229 0.87904 0.89511 0.93978 0.95802 0.97991 1.00643 1.01979 1.03548 1.05300 1.05742 1.06789 1.09383 1.12316 1.14184 1.15940 1.19803 1.25038 1.28866 1.40105 1.44269 1.64023 1.65797 1.77230 22.41285 22.50997 22.58157 22.61951 22.64042 22.65078 31.47563 41.47299 41.51127 41.54134 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 O N C C C C C C H H H H H H H H H H H H H -0.465258 -0.498126 -0.221614 -0.569696 -0.055968 -0.229568 -0.090304 -0.435287 -0.716341 -0.076330 0.219157 0.265984 0.246673 0.226204 0.227855 0.243364 0.227130 0.205477 0.282656 0.298676 0.358553 0.201382 0.355380 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.106705 -0.142746 -0.221614 0.011636 0.163189 0.036416 0.156369 0.018773 -0.040370 0.125051 0.00000 -1.32352595e+00 5.10059424e-01 -6.78399686e-01 9.38248681e+01 -2.31318157e+00 7.84424381e+01 4.05957782e+00 1.74137568e+00 7.44123399e+01 -9.4754 0.0009 0.0010 0.0012 9.6001 23.6314 55.3676 56.9382 84.4162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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