Gaussian 09 GINC-KIMIK2079 CBGUSER 000296328 EM64L-G09RevD.01 17-Apr-2018 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 180.11919999999992 0 1 AuxInfo=1/0/N:10,14,12,9,13,7,6,11,8,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s5;;s1s3s7;s6;s6;s2s7;s9;s4s12;s11;s7;s7;s3;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15765.inp" -scrdir="/scratch/" chk=000296328.chk nprocshared=4 mem=3GB #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 000296328 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 1 2 3 3 3 4 4 5 6 6 7 7 7 7 9 9 10 10 10 11 12 12 13 14 14 14 8 11 5 8 17 5 13 6 9 10 8 11 15 16 12 18 19 20 21 14 13 22 23 24 25 26 1.2085 1.2135 1.4304 1.4073 1.0346 1.3631 1.3572 1.4263 1.3985 1.4895 1.5278 1.5112 1.1149 1.1143 1.399 1.0905 1.1017 1.1005 1.0984 1.4951 1.4016 1.0864 1.0965 1.1011 1.1023 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 8 5 3 3 4 5 5 9 8 8 8 11 11 15 1 1 3 6 6 12 6 6 6 19 19 20 2 2 7 9 9 13 4 4 12 11 11 11 24 24 25 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 17 17 13 4 6 6 9 10 10 11 15 16 15 16 16 3 7 7 12 18 18 19 20 21 20 21 21 7 14 14 13 22 22 12 23 23 24 25 26 25 26 26 124.3148 116.2902 119.2992 118.0788 116.8517 119.995 123.1127 117.0023 121.6758 121.3213 115.843 108.3121 107.0159 109.0089 111.6684 104.3271 124.8006 121.2852 113.9098 120.3947 119.8484 119.7557 111.6263 111.6319 112.4782 107.2772 106.6559 106.8399 121.6281 122.4138 115.9493 118.7733 120.6472 120.5796 122.6206 115.5897 121.7884 111.4352 111.334 112.6306 106.8023 106.9706 107.3551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 17 17 5 5 17 17 13 13 5 5 3 3 4 4 5 5 10 10 5 5 5 9 9 9 11 11 15 15 16 16 8 8 15 15 16 16 6 6 18 18 2 2 2 7 7 7 9 9 22 22 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 5 5 5 5 8 8 8 8 5 5 13 13 6 6 6 6 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 4 6 4 6 1 7 1 7 3 6 12 23 9 10 9 10 12 18 12 18 19 20 21 19 20 21 1 3 1 3 1 3 2 14 2 14 2 14 13 22 13 22 24 25 26 24 25 26 4 23 4 23 -40.5748 141.6691 143.0204 -34.7357 -12.9205 167.8313 163.3833 -15.8649 -179.2907 -1.611 1.2294 -179.1803 178.5316 -1.7558 0.9218 -179.3656 0.1756 179.782 -179.5381 0.0684 -50.9235 69.1371 -170.7728 128.7768 -111.1627 8.9274 -129.9451 49.3325 107.2684 -73.454 -4.6863 174.5913 -41.8073 139.2467 80.6113 -98.3347 -164.6485 16.4055 -0.5234 179.4389 179.8698 -0.1679 113.1406 -5.9855 -126.6342 -67.9224 172.9514 52.3027 -0.1893 -179.7545 179.8483 0.2831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5410 LenP2D= 18300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.33D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00627 0.00807 0.00831 0.00934 0.01488 0.01499 0.01684 0.01896 0.02083 0.02098 0.02108 0.02125 0.02181 0.02444 0.03399 0.04085 0.04686 0.06322 0.07156 0.07268 0.07298 0.07472 0.10009 0.14550 0.15235 0.15554 0.15948 0.15999 0.15999 0.16001 0.16011 0.16073 0.16236 0.16485 0.18200 0.21754 0.22163 0.23363 0.23606 0.24830 0.24967 0.25144 0.25309 0.25931 0.29608 0.30140 0.32126 0.32138 0.33091 0.33391 0.33495 0.33576 0.33633 0.33840 0.33879 0.34070 0.34497 0.34870 0.35550 0.39435 0.40878 0.41382 0.43454 0.44257 0.45254 0.46627 0.51754 0.52649 0.67945 0.81919 0.99298 RFO step: Lambda=-2.14011708D-06. 1 2 3 0.00267074 0.00000442 0.00000000 0.00000319 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.37355 2.39943 2.68403 2.63496 1.95577 2.57026 2.57395 2.71027 2.66981 2.86487 2.94856 2.88635 2.09906 2.08103 2.67381 2.07152 2.09029 2.09344 2.08447 2.86356 2.66687 2.06757 2.07108 2.09304 2.07992 2.09024 2.23613 2.05478 1.98808 2.05813 2.05922 2.06158 2.16178 2.03190 2.12626 2.12500 2.05116 1.85735 1.86553 1.87191 1.94064 1.86801 2.21982 2.09006 1.97311 2.10426 2.07996 2.09892 1.95045 1.95734 1.93182 1.86317 1.88429 1.87283 2.12050 2.11751 2.04517 2.06039 2.11852 2.10427 2.14971 2.01700 2.11643 1.91348 1.93011 1.93367 1.90676 1.85949 1.91889 -0.46968 2.70784 2.77691 -0.32875 -0.11043 3.00971 2.92951 -0.23353 -3.12386 -0.02044 0.01907 -3.13240 3.11062 -0.03706 0.00724 -3.14044 0.00784 3.13875 -3.12767 0.00324 -0.94353 1.14793 -3.04436 2.19166 -2.00007 0.09083 -2.43850 0.72277 1.74775 -1.37415 -0.24387 2.91740 -0.72169 2.42136 1.36758 -1.77255 -2.87883 0.26422 -0.00906 3.13417 -3.13985 0.00338 1.98195 -0.12161 -2.25381 -1.16110 3.01852 0.88632 -0.00475 -3.13592 3.13522 0.00405 -0.00010 -0.00040 -0.00007 0.00000 0.00009 -0.00005 -0.00007 0.00009 -0.00020 -0.00007 -0.00011 0.00035 0.00000 -0.00004 -0.00012 -0.00002 -0.00003 -0.00006 -0.00004 -0.00012 -0.00006 -0.00005 0.00000 -0.00004 -0.00007 -0.00006 -0.00007 0.00010 -0.00004 -0.00006 -0.00001 0.00005 -0.00004 0.00005 0.00001 -0.00006 0.00049 -0.00006 -0.00010 -0.00018 -0.00028 0.00011 -0.00028 -0.00014 0.00042 -0.00003 0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00032 -0.00011 -0.00021 0.00003 -0.00003 0.00000 0.00004 -0.00002 -0.00002 -0.00009 0.00004 -0.00014 0.00005 0.00009 0.00006 -0.00004 -0.00002 0.00004 0.00005 -0.00002 0.00000 -0.00009 -0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00006 0.00004 0.00002 0.00000 -0.00003 -0.00005 -0.00008 -0.00007 0.00003 0.00003 -0.00010 -0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00008 0.00008 -0.00006 -0.00004 0.00002 0.00007 0.00001 -0.00001 0.00031 0.00002 0.00000 0.00001 0.00006 0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 0.00002 0.00000 0.00002 0.00005 0.00002 0.00017 -0.00017 -0.00006 0.00000 0.00007 -0.00006 0.00001 -0.00002 0.00003 0.00000 0.00050 0.00006 -0.00021 -0.00014 -0.00010 -0.00017 -0.00010 -0.00009 0.00017 0.00002 -0.00001 -0.00001 0.00007 0.00003 -0.00005 -0.00003 -0.00002 -0.00001 0.00012 -0.00003 -0.00008 -0.00003 0.00000 0.00003 0.00002 -0.00004 0.00002 0.00011 -0.00001 -0.00005 -0.00004 0.00001 -0.00001 0.00191 0.00131 0.00274 0.00214 0.00006 -0.00063 -0.00075 -0.00144 -0.00038 0.00025 -0.00014 -0.00016 0.00046 0.00043 -0.00017 -0.00020 0.00000 0.00000 0.00002 0.00003 -0.00056 -0.00052 -0.00055 -0.00059 -0.00055 -0.00057 -0.00216 -0.00152 -0.00235 -0.00171 -0.00210 -0.00146 -0.00104 -0.00194 -0.00073 -0.00163 -0.00107 -0.00197 0.00009 0.00000 0.00009 -0.00001 -0.00052 -0.00053 -0.00048 0.00037 0.00036 0.00041 -0.00002 -0.00001 0.00007 0.00009 -0.00011 -0.00046 -0.00014 0.00044 -0.00007 -0.00008 -0.00009 0.00024 -0.00032 -0.00008 -0.00111 0.00119 0.00001 -0.00014 -0.00014 -0.00002 -0.00003 -0.00009 -0.00006 0.00000 -0.00009 -0.00008 0.00000 -0.00011 -0.00012 -0.00010 -0.00039 0.00058 -0.00034 -0.00016 -0.00010 0.00013 -0.00009 0.00015 -0.00008 -0.00008 -0.00012 0.00044 0.00075 -0.00073 -0.00113 0.00097 -0.00055 0.00061 -0.00003 -0.00011 0.00002 0.00009 -0.00025 0.00000 0.00004 0.00010 0.00016 -0.00003 0.00058 0.00039 -0.00097 0.00003 -0.00014 0.00011 0.00016 -0.00009 -0.00007 -0.00065 0.00037 -0.00083 0.00041 0.00040 0.00031 -0.00184 -0.00002 0.00008 0.00190 -0.00071 0.00067 -0.00252 -0.00114 0.00106 -0.00087 0.00029 0.00017 -0.00127 -0.00131 0.00066 0.00062 0.00013 -0.00017 0.00017 -0.00013 -0.00292 -0.00297 -0.00299 -0.00296 -0.00301 -0.00303 0.00389 0.00264 0.00457 0.00332 0.00291 0.00166 -0.00163 -0.00210 -0.00170 -0.00217 -0.00157 -0.00204 -0.00065 -0.00026 -0.00035 0.00005 0.00005 -0.00027 -0.00035 0.00052 0.00020 0.00012 0.00046 0.00058 0.00007 0.00019 -0.00016 -0.00046 -0.00022 0.00053 -0.00013 -0.00011 -0.00007 0.00031 -0.00031 -0.00009 -0.00080 0.00121 0.00001 -0.00013 -0.00008 0.00000 0.00000 -0.00006 -0.00002 0.00003 -0.00008 -0.00006 0.00000 -0.00008 -0.00008 -0.00008 -0.00022 0.00040 -0.00041 -0.00015 -0.00003 0.00007 -0.00008 0.00013 -0.00005 -0.00008 0.00038 0.00051 0.00054 -0.00087 -0.00123 0.00081 -0.00065 0.00053 0.00014 -0.00009 0.00001 0.00007 -0.00018 0.00003 -0.00001 0.00007 0.00014 -0.00004 0.00070 0.00036 -0.00105 0.00000 -0.00014 0.00014 0.00018 -0.00013 -0.00005 -0.00054 0.00036 -0.00088 0.00037 0.00041 0.00030 0.00007 0.00129 0.00282 0.00404 -0.00065 0.00003 -0.00327 -0.00258 0.00067 -0.00062 0.00014 0.00001 -0.00081 -0.00088 0.00049 0.00042 0.00013 -0.00017 0.00019 -0.00010 -0.00348 -0.00350 -0.00353 -0.00355 -0.00356 -0.00360 0.00173 0.00112 0.00222 0.00161 0.00082 0.00020 -0.00267 -0.00403 -0.00243 -0.00380 -0.00264 -0.00401 -0.00056 -0.00026 -0.00026 0.00004 -0.00047 -0.00080 -0.00083 0.00089 0.00056 0.00053 0.00043 0.00057 0.00014 0.00028 2.37338 2.39896 2.68381 2.63549 1.95564 2.57014 2.57388 2.71058 2.66950 2.86478 2.94777 2.88756 2.09907 2.08090 2.67373 2.07153 2.09029 2.09338 2.08445 2.86358 2.66679 2.06751 2.07108 2.09295 2.07985 2.09016 2.23591 2.05519 1.98767 2.05798 2.05919 2.06165 2.16170 2.03203 2.12622 2.12492 2.05154 1.85785 1.86607 1.87105 1.93941 1.86882 2.21917 2.09059 1.97324 2.10418 2.07997 2.09899 1.95027 1.95737 1.93181 1.86324 1.88443 1.87280 2.12120 2.11787 2.04411 2.06038 2.11839 2.10441 2.14989 2.01687 2.11638 1.91293 1.93047 1.93279 1.90713 1.85990 1.91919 -0.46961 2.70914 2.77973 -0.32471 -0.11108 3.00975 2.92624 -0.23612 -3.12319 -0.02106 0.01922 -3.13239 3.10981 -0.03793 0.00773 -3.14001 0.00797 3.13859 -3.12747 0.00314 -0.94701 1.14443 -3.04789 2.18810 -2.00364 0.08723 -2.43677 0.72389 1.74997 -1.37255 -0.24306 2.91761 -0.72436 2.41733 1.36515 -1.77635 -2.88147 0.26021 -0.00962 3.13391 -3.14012 0.00342 1.98148 -0.12242 -2.25464 -1.16021 3.01908 0.88686 -0.00432 -3.13534 3.13536 0.00433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000491 0.000107 0.009225 0.002671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.552371e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 6 6 7 7 7 7 9 9 10 10 10 11 12 12 13 14 14 14 8 11 5 8 17 5 13 6 9 10 8 11 15 16 12 18 19 20 21 14 13 22 23 24 25 26 1.256 1.2697 1.4203 1.3944 1.035 1.3601 1.3621 1.4342 1.4128 1.516 1.5603 1.5274 1.1108 1.1012 1.4149 1.0962 1.1061 1.1078 1.1031 1.5153 1.4112 1.0941 1.096 1.1076 1.1006 1.1061 -DE/DX = -0.0001|-DE/DX = -0.0004|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 8 5 3 3 4 5 5 9 8 8 8 11 11 15 1 1 3 6 6 12 6 6 6 19 19 20 2 2 7 9 9 13 4 4 12 11 11 11 24 24 25 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 17 17 13 4 6 6 9 10 10 11 15 16 15 16 16 3 7 7 12 18 18 19 20 21 20 21 21 7 14 14 13 22 22 12 23 23 24 25 26 25 26 26 128.1206 117.7304 113.9083 117.9224 117.9849 118.1198 123.8606 116.4195 121.826 121.7536 117.5227 106.4181 106.8871 107.2528 111.1904 107.0292 127.1864 119.7517 113.0507 120.5655 119.1727 120.259 111.7526 112.1472 110.6853 106.7518 107.9619 107.3054 121.4958 121.3247 117.1794 118.0514 121.3825 120.566 123.1692 115.5657 121.2626 109.6343 110.5869 110.7912 109.2495 106.541 109.9444 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 8 8 17 17 5 5 17 17 13 13 5 5 3 3 4 4 5 5 10 10 5 5 5 9 9 9 11 11 15 15 16 16 8 8 15 15 16 16 6 6 18 18 2 2 2 7 7 7 9 9 22 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 5 5 5 5 8 8 8 8 5 5 13 13 6 6 6 6 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 4 6 4 6 1 7 1 7 3 6 12 23 9 10 9 10 12 18 12 18 19 20 21 19 20 21 1 3 1 3 1 3 2 14 2 14 2 14 13 22 13 22 24 25 26 24 25 26 4 23 4 -26.9108 155.148 159.1053 -18.8359 -6.3271 172.4438 167.8487 -13.3805 -178.9842 -1.1709 1.0927 -179.4732 178.2256 -2.1231 0.415 -179.9337 0.4494 179.8372 -179.2022 0.1857 -54.06 65.7714 -174.4287 125.5727 -114.5958 5.204 -139.716 41.4119 100.1389 -78.7332 -13.973 167.1549 -41.3499 138.7338 78.3565 -101.5598 -164.9451 15.1386 -0.5192 179.5747 -179.9004 0.1935 113.5572 -6.9679 -129.1338 -66.5264 172.9486 50.7826 -0.2721 -179.6749 179.6348 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 180.11919999999992 AuxInfo=1/0/N:10,14,12,9,13,7,6,11,8,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s5;;s1s3s7;s6;s6;s2s7;s9;s4s12;s11;s7;s7;s3;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.066817 0.000000 2.319958 2.758383 0.000000 2.959745 5.133119 2.380249 0.000000 2.919728 4.046931 1.430427 1.363107 0.000000 4.149582 4.502066 2.473934 2.452868 1.426297 0.000000 2.390008 2.383276 2.461151 4.344698 3.820692 4.910446 0.000000 1.208512 2.959139 1.407279 2.957224 2.509219 3.708693 1.527762 0.000000 5.090363 5.898095 3.725807 2.807890 2.408582 1.398469 6.172837 4.862539 0.000000 4.827614 3.955126 2.923934 3.811215 2.546363 1.489470 5.064308 4.170986 2.517906 0.000000 3.555205 1.213543 2.970670 5.254669 4.384492 5.127990 1.511242 2.575028 6.503616 4.831426 0.000000 5.101171 6.706929 4.184428 2.420250 2.754605 2.427448 6.515841 5.105571 1.398960 3.800449 7.132280 0.000000 4.149948 6.345577 3.623655 1.357219 2.332739 2.781303 5.697501 4.281860 2.410258 4.270485 6.560154 1.401635 0.000000 4.564515 2.377630 4.421562 6.653829 5.824023 6.539282 2.548833 3.809905 7.917420 6.130598 1.495101 8.560552 7.967794 0.000000 3.018929 2.850835 2.827449 4.467569 4.103163 5.264094 1.114850 2.155744 6.470012 5.518874 2.150414 6.714140 5.811210 3.118160 0.000000 2.483112 3.279087 3.375864 4.979892 4.632438 5.781148 1.114264 2.138216 6.988886 5.995147 2.183794 7.226452 6.309683 2.617075 1.760476 0.000000 3.208110 2.033174 1.034599 3.226999 2.104158 2.696658 2.599118 2.115619 4.048470 2.663905 2.606747 4.740569 4.375948 4.086701 2.879230 3.659186 0.000000 6.073299 6.515560 4.624656 3.898277 3.408091 2.159345 7.065936 5.809987 1.090452 2.735046 7.238151 2.158794 3.401326 8.617640 7.396673 7.908647 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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 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13245 0.85921 0.97635 0.82968 1.30278 1.08074 1.02520 0.40660 0.24001 0.31047 1.13244 0.85924 0.97151 0.84559 1.23913 1.18232 0.98938 0.35031 0.28226 0.35909 1.15915 0.83109 0.82151 0.74880 0.95353 1.02029 1.14501 0.12157 0.21096 0.44486 1.15974 0.83031 0.88870 0.73950 1.01607 1.04436 0.87072 0.03471 0.12640 0.28029 1.17436 0.81406 0.76525 0.34339 0.83249 0.89875 0.82338 -0.01631 0.11229 0.19074 1.17434 0.81400 0.75721 0.35065 0.92394 0.89473 0.78716 -0.10176 -0.08271 0.16700 1.17419 0.81410 0.72549 0.69498 0.89623 0.89961 0.92293 0.15396 0.12712 0.23470 1.17449 0.81414 0.79040 0.23310 0.88396 0.83575 0.78628 0.06435 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-186.2147 23.5907 -30.2687 49.6429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:10,14,12,9,13,7,6,11,8,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s5;;s1s3s7;s6;s6;s2s7;s9;s4s12;s11;s7;s7;s3;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.250630 0.000000 2.374641 2.758000 0.000000 2.957508 5.126913 2.383321 0.000000 3.034804 3.969664 1.420325 1.360122 0.000000 4.371268 4.280084 2.448365 2.465901 1.434214 0.000000 2.440747 2.443664 2.466281 4.445981 3.846689 4.875123 0.000000 1.256026 3.052207 1.394361 2.969609 2.531147 3.750431 1.560313 0.000000 5.326794 5.688745 3.715325 2.823933 2.419942 1.412805 6.179189 4.925273 0.000000 5.097674 3.604334 2.903696 3.846237 2.578467 1.516023 4.948525 4.214783 2.559045 0.000000 3.691358 1.269721 2.963432 5.290635 4.350299 4.994976 1.527389 2.640085 6.396674 4.597061 0.000000 5.279052 6.581556 4.191308 2.439306 2.771267 2.455827 6.588158 5.172603 1.414918 3.856507 7.098258 0.000000 4.213091 6.294093 3.624807 1.362078 2.332430 2.797191 5.801358 4.318110 2.423148 4.312708 6.576512 1.411245 0.000000 4.727197 2.430841 4.421999 6.702028 5.796476 6.403956 2.596838 3.896527 7.805115 5.879126 1.515329 8.529788 7.996471 0.000000 2.995202 2.860975 2.846880 4.647476 4.148777 5.203162 1.110775 2.155952 6.463163 5.330618 2.138483 6.814379 5.985053 3.164320 0.000000 2.517314 3.327956 3.358443 5.079438 4.658411 5.767364 1.101233 2.155356 7.025883 5.904254 2.182114 7.327673 6.430794 2.655409 1.778482 0.000000 3.219886 1.892189 1.034950 3.284798 2.111027 2.625113 2.488530 2.045743 4.013604 2.520158 2.453499 4.760507 4.420893 3.938114 2.816579 3.519028 0.000000 6.347591 6.246357 4.610194 3.920136 3.421747 2.169679 7.044694 5.877842 1.096203 2.764977 7.087451 2.183304 3.424645 8.451552 7.341607 7.925070 4.740281 0.000000 4.813991 3.098400 2.839176 4.179571 2.874964 2.182839 4.545670 3.933957 3.325767 1.106132 4.026854 4.525596 4.818370 5.163559 5.122868 5.406063 2.397301 3.587585 0.000000 5.324272 3.170928 2.969028 4.240841 2.957612 2.189021 4.741948 4.275856 3.269451 1.107800 4.283043 4.494594 4.836921 5.583339 4.938675 5.784350 2.307307 3.486159 1.776829 0.000000 6.123990 4.535740 3.987735 4.630648 3.484129 2.167131 6.036173 5.295449 2.656508 1.103056 5.596032 4.066973 4.832244 6.799449 6.420716 6.980746 3.615776 2.402018 1.786839 1.780713 0.000000 6.267303 7.652342 5.284710 3.419811 3.864806 3.454220 7.671711 6.238954 2.193488 4.749613 8.190286 1.094111 2.181535 9.617772 7.881169 8.391682 5.843390 2.537096 5.453461 5.401884 4.773766 0.000000 4.592715 7.201432 4.467045 2.084425 3.302800 3.892339 6.426779 4.933044 3.431420 5.407277 7.363037 2.190457 1.095970 8.752631 6.557116 6.943624 5.339843 4.353891 5.885448 5.906799 5.917141 2.536409 0.000000 4.599057 3.107960 4.684737 6.822465 5.995366 6.645459 2.913476 3.997093 8.004984 6.204788 2.156590 8.668346 8.097738 1.107588 3.719743 2.662957 4.371653 8.670873 5.369823 6.096843 7.106762 9.739935 8.810765 0.000000 5.662665 2.566252 5.017767 7.370904 6.331716 6.726267 3.527994 4.735843 8.130086 5.963728 2.163462 8.998208 8.612890 1.100648 4.014575 3.732368 4.356417 8.658132 5.219059 5.600607 6.772989 10.073651 9.445679 1.800551 0.000000 5.052146 3.202577 5.004171 7.205582 6.419580 7.157797 2.815689 4.312482 8.553450 6.735137 2.170165 9.188282 8.541926 1.106108 3.089114 2.657211 4.590132 9.257613 6.110781 6.351424 7.696961 10.281946 9.222936 1.774207 1.807057 0.000000 1.3944972 0.3928875 0.3140710 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5413 LenP2D= 18314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.32D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.067871452721 -646.975779115575 0.092092337146 -647.274668678607 -0.298889563033 -647.272437187396 0.002231491211 -647.345737624052 -0.073300436656 -647.386561958016 -0.040824333964 -647.387272312451 -0.000710354435 -647.387558829429 -0.000286516978 -647.387584966601 -0.000026137172 -647.387586030116 -0.000001063515 -647.387592532443 -0.000006502327 -647.387592645134 -0.000000112691 -647.387592674705 -0.000000029571 -647.387592736524 -0.000000061819 -647.387592741592 -0.000000005068 -647.387592741836 -0.000000000243 -647.387592741856 -0.000000000021 -647.387592741876 -0.000000000020 -647.387592742 18 6.449074272628e+02 -3.216960013157e+03 1.071602166920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62510461e-01 -1.18598672e+00 2.56413329e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012436939 0.060891600 -0.037283343 -0.044173656 -0.064433574 0.004398906 -0.011045809 -0.004209210 0.002643989 0.005381227 -0.000038934 0.000483534 0.002100877 0.005970887 0.001898160 0.005463787 0.003183610 0.001189868 0.011033521 0.018771647 0.006645640 0.001918287 -0.058121561 0.032552669 -0.006073636 -0.003192849 -0.001036082 0.007124078 -0.009839733 -0.004915739 0.037246140 0.051139371 0.000918365 -0.008739019 0.004785311 -0.000083764 0.002994138 0.006058812 0.001947529 0.016902795 -0.010268948 -0.005974454 -0.001762434 -0.004004111 -0.002080285 -0.004245523 -0.006421044 -0.000115246 0.006319456 0.006826993 -0.003529594 -0.001198593 -0.003340386 -0.001471165 0.003580890 0.000509035 -0.000180353 0.002869873 -0.003028161 0.003206110 -0.004106793 -0.000688628 -0.000368918 -0.005312353 0.001822703 -0.000188286 -0.000462147 -0.000595394 -0.000119715 -0.001084895 0.004406312 -0.002540640 -0.002556282 -0.001462496 0.000592005 0.000263008 0.005278748 0.003410807 0.064433574 0.016701376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -647.398938976318 -647.399161959071 -0.000222982753 -647.399129483604 0.000032475467 -647.399166647034 -0.000037163430 -647.399176958001 -0.000010310968 -647.399175611992 0.000001346010 -647.399177386526 -0.000001774535 -647.399177377053 0.000000009473 -647.399177409104 -0.000000032051 -647.399177413115 -0.000000004010 -647.399177413262 -0.000000000148 -647.399177413300 -0.000000000038 -647.399177413300 0.000000000000 -647.399177413 13 6.443197366250e+02 -3.205419209870e+03 1.066154323217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V V V V V V V V V V V V -18.786968 -18.740551 -14.030957 -13.991702 -10.022478 -10.012503 -9.976967 -9.931726 -9.930402 -9.927823 -9.921369 -9.919901 -9.910546 -9.902438 -0.981786 -0.953113 -0.884919 -0.834233 -0.743449 -0.730908 -0.701981 -0.673831 -0.637678 -0.593424 -0.557873 -0.526251 -0.512044 -0.490227 -0.450234 -0.440340 -0.433917 -0.430481 -0.415584 -0.398401 -0.392805 -0.385755 -0.375076 -0.364769 -0.359122 -0.354750 -0.349955 -0.346178 -0.333716 -0.325571 -0.322469 -0.272269 -0.246551 -0.235046 -0.217107 -0.203401 -0.187860 -0.093546 -0.060737 -0.049329 -0.009429 0.067735 0.083419 0.088079 0.096849 0.100874 0.111611 0.116781 0.132026 0.132575 0.139015 0.141732 0.146686 0.152502 0.164925 0.172305 0.175995 0.181728 0.195444 0.207575 0.224156 0.230024 0.237935 0.241449 0.255942 0.268863 0.273299 0.278170 0.287094 0.288958 0.296691 0.308290 0.323176 0.334649 0.336204 0.352735 0.354413 0.360949 0.365642 0.369672 0.382450 0.387757 0.403928 0.414960 0.416889 0.425282 0.439867 0.444747 0.464250 0.480358 0.505278 0.517151 0.528950 0.555039 0.576576 0.583450 0.599230 0.615338 0.642107 0.656350 0.681232 0.697439 0.702760 0.715611 0.758944 0.799784 0.804419 0.813684 0.836539 0.869223 0.879707 0.890228 0.907761 0.919655 0.944540 0.976529 0.983441 1.000776 1.023402 1.034550 1.055991 1.077628 1.096257 1.101015 1.128153 1.143443 1.168128 1.209710 1.227157 1.303085 1.338896 1.347492 1.422211 1.524977 1.648421 1.675763 22.317149 22.373338 22.457190 22.490777 22.575451 22.593174 22.612191 22.627324 22.651000 22.738313 31.493831 31.565205 41.502457 41.548834 29.117061 29.117091 22.043758 22.045496 15.958028 15.958637 15.956130 15.955901 15.953945 15.955383 15.954707 15.955265 15.955254 15.955837 2.600302 2.508078 1.974626 2.010008 1.643623 1.579138 1.627067 1.498731 1.544675 1.641938 1.529545 1.718550 1.611076 1.410297 1.317324 1.290539 1.282825 1.456498 1.537050 1.214019 1.119535 1.385102 1.208002 1.512387 1.453432 1.334523 2.070142 1.282168 1.755595 1.495372 1.480658 1.531715 1.390534 2.337681 2.111541 1.637669 2.175413 2.035796 1.789235 1.571857 1.981037 1.263509 1.364751 1.672415 1.263507 1.306615 1.227694 1.458931 1.379056 1.280091 1.204878 1.160102 1.212797 1.214249 1.198187 1.461892 1.570225 1.364082 1.287265 1.704008 1.277017 1.603001 1.442939 1.294218 1.601093 1.537433 1.363481 1.333172 1.656687 1.363297 1.700705 1.588097 1.561297 1.688774 1.916808 1.710460 1.993895 1.925671 1.616731 1.696042 2.004983 2.418826 1.996560 2.200776 2.000722 2.013998 1.782287 2.218800 2.564250 2.705984 1.998587 2.164817 2.983605 2.666329 2.356371 2.338928 2.235389 2.945866 2.379945 2.263948 2.385770 2.156108 2.277894 2.424826 2.454086 2.540360 2.677773 2.637168 2.682522 2.963933 2.890129 2.790531 2.869538 2.832037 2.994604 2.780921 2.854373 2.801064 2.741961 2.601304 2.667006 2.665233 2.590250 2.725266 2.742955 2.791024 2.694747 2.588789 2.633976 2.719112 2.996032 3.542146 3.119072 4.053186 5.040523 5.106610 57.410128 57.413094 57.401354 57.409536 57.401921 57.381340 57.393627 57.399246 57.387963 57.385100 80.072302 80.070918 105.845792 105.845535 6.443197366250D+02 PT1583.900S 2018-04-17T16:47:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.163481 -0.211272 -0.456783 0.009224 0.061608 0.315437 -0.643316 0.207926 -0.325202 -0.823170 0.274573 -0.175452 -0.358322 -0.797473 0.269226 0.257428 0.359358 0.243830 0.249970 0.237722 0.231802 0.231739 0.242246 0.253977 0.257854 0.250552 0.00000 -10.01250 -9.97697 -9.93173 -9.93040 -9.92782 -9.92137 -9.91990 -9.91055 -9.90244 -0.98179 -0.95311 -0.88492 -0.83423 -0.74345 -0.73091 -0.70198 -0.67383 -0.63768 -0.59342 -0.55787 -0.52625 -0.51204 -0.49023 -0.45023 -0.44034 -0.43392 -0.43048 -0.41558 -0.39840 -0.39280 -0.38576 -0.37508 -0.36477 -0.35912 -0.35475 -0.34995 -0.34618 -0.33372 -0.32557 -0.32247 -0.27227 -0.24655 -0.23505 -0.21711 -0.20340 -0.18786 -0.09355 -0.06074 -0.04933 -0.00943 0.06773 0.08342 0.08808 0.09685 0.10087 0.11161 0.11678 0.13203 0.13257 0.13901 0.14173 0.14669 0.15250 0.16492 0.17231 0.17600 0.18173 0.19544 0.20758 0.22416 0.23002 0.23794 0.24145 0.25594 0.26886 0.27330 0.27817 0.28709 0.28896 0.29669 0.30829 0.32318 0.33465 0.33620 0.35273 0.35441 0.36095 0.36564 0.36967 0.38245 0.38776 0.40393 0.41496 0.41689 0.42528 0.43987 0.44475 0.46425 0.48036 0.50528 0.51715 0.52895 0.55504 0.57658 0.58345 0.59923 0.61534 0.64211 0.65635 0.68123 0.69744 0.70276 0.71561 0.75894 0.79978 0.80442 0.81368 0.83654 0.86922 0.87971 0.89023 0.90776 0.91965 0.94454 0.97653 0.98344 1.00078 1.02340 1.03455 1.05599 1.07763 1.09626 1.10102 1.12815 1.14344 1.16813 1.20971 1.22716 1.30308 1.33890 1.34749 1.42221 1.52498 1.64842 1.67576 22.31715 22.37334 22.45719 22.49078 22.57545 22.59317 22.61219 22.62732 22.65100 22.73831 31.49383 31.56521 41.50246 41.54883 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78697 -18.74055 -14.03096 -13.99170 -10.02248 -10.01250 -9.97697 -9.93173 -9.93040 -9.92782 -9.92137 -9.91990 -9.91055 -9.90244 -0.98179 -0.95311 -0.88492 -0.83423 -0.74345 -0.73091 -0.70198 -0.67383 -0.63768 -0.59342 -0.55787 -0.52625 -0.51204 -0.49023 -0.45023 -0.44034 -0.43392 -0.43048 -0.41558 -0.39840 -0.39280 -0.38576 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13255 0.85913 0.98034 0.85219 1.30617 1.04599 1.01588 0.42109 0.22354 0.35579 1.13253 0.85918 0.97214 0.87975 1.20156 1.16005 1.00976 0.34522 0.31462 0.38276 1.15915 0.83108 0.82338 0.74966 0.96587 1.01842 1.14049 0.11263 0.17233 0.46427 1.15974 0.83031 0.88907 0.74033 1.00327 1.06245 0.86511 0.01801 0.13767 0.28213 1.17436 0.81407 0.76687 0.33409 0.82983 0.90784 0.81996 -0.01798 0.11351 0.19094 1.17437 0.81403 0.75428 0.37899 0.91644 0.88604 0.78496 -0.08859 -0.09347 0.18978 1.17422 0.81411 0.72531 0.70265 0.89552 0.88962 0.91982 0.16798 0.11741 0.22281 1.17455 0.81419 0.78882 0.25752 0.86958 0.84797 0.75582 0.07730 0.06642 0.14638 1.17443 0.81409 0.75787 0.52396 0.91705 0.92461 0.76145 0.07206 0.13007 0.23840 1.17418 0.81431 0.72124 0.74407 0.93166 0.87912 0.92566 0.22763 0.16962 0.22317 1.17473 0.81393 0.80034 0.33727 0.89037 0.86795 0.66016 0.00396 0.03250 0.13629 1.17439 0.81417 0.75487 0.50581 0.93711 0.90044 0.77983 0.14885 -0.06518 0.23046 1.17443 0.81420 0.76945 0.49325 0.86230 0.95146 0.76858 0.12223 0.16696 0.22055 1.17420 0.81429 0.72830 0.71908 0.86834 0.95219 0.91886 0.13954 0.25130 0.20399 0.49746 0.23188 0.50619 0.23257 0.47343 0.15165 0.51578 0.24568 0.50559 0.24814 0.50670 0.25364 0.51023 0.26052 0.51363 0.25717 0.51599 0.24188 0.50026 0.24847 0.50505 0.23457 0.50341 0.24980 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 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.192672 -0.257575 -0.437265 0.011921 0.066513 0.283162 -0.629445 0.201441 -0.313995 -0.810646 0.282503 -0.180758 -0.343411 -0.770095 0.270664 0.261246 0.374925 0.238542 0.246272 0.239662 0.229248 0.229195 0.242128 0.251272 0.260375 0.246793 0.00000 6.91315608e-01 -1.43048582e+00 8.76817427e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7571 -3.6359 0.2229 4.0444 -54.2585 -92.4763 -82.0588 1.1184 3.9243 2.0747 22.0061 -16.2118 -5.7943 1.1184 3.9243 2.0747 39.2780 21.9562 -35.9120 -27.1522 14.0002 -13.3261 15.8028 12.6359 -17.2761 -0.2293 -2839.0273 -1034.1069 -179.2283 73.5204 -53.0843 136.7953 -35.0946 -95.5626 -48.3018 -701.4707 -608.7636 -195.9144 11.6911 -33.2716 50.9921 0 -647.3991774 6.305E-9 1.387E-4 16.3609643,-12.0530768,-4.3078875,0.831485,2.9176354,1.5424857 C01 [X(C10H12N2O2)] 0.6913156 -1.4304858 0.0876817 @ -0.000031994 -0.000126936 -0.000061858 0.000403469 0.000192964 0.000011338 -0.000365071 0.000206580 0.000103522 -0.000038342 0.000007630 0.000004960 0.000130041 0.000129856 -0.000016281 -0.000209632 -0.000029906 -0.000023964 -0.000340171 0.000589999 -0.000013572 0.000293849 -0.000058968 0.000185535 0.000089854 0.000007182 0.000019369 -0.000023596 -0.000058299 -0.000013026 -0.000058255 -0.000504795 0.000013854 0.000068943 -0.000013047 -0.000011762 0.000043703 -0.000110788 -0.000027231 0.000080737 -0.000075850 -0.000105271 -0.000012342 -0.000107750 0.000001892 0.000054059 -0.000138417 -0.000067909 0.000112675 -0.000069285 -0.000120346 0.000014473 0.000007728 0.000010446 -0.000038806 0.000031368 0.000016215 -0.000006342 0.000044630 -0.000037019 0.000005670 0.000021197 0.000055936 0.000045383 -0.000025256 -0.000000630 -0.000001944 -0.000001315 0.000004254 -0.000077841 0.000008199 0.000036123 -0.000022067 0.000062166 0.000018495 -0.000116452 0.000011115 0.000016934 180.11919999999992 AuxInfo=1/0/N:10,14,12,9,13,7,6,11,8,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s5;;s1s3s7;s6;s6;s2s7;s9;s4s12;s11;s7;s7;s3;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000296328 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:10,14,12,9,13,7,6,11,8,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s5;;s1s3s7;s6;s6;s2s7;s9;s4s12;s11;s7;s7;s3;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16414.inp" -scrdir="/scratch/" chk=000296328-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 000296328 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000566 0.000149 0.026176 0.011496 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.220669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.5459940261 164 384 164 51 51 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 26 26 26 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 0 0 0 180.11919999999992 AuxInfo=1/0/N:10,14,12,9,13,7,6,11,8,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s5;;s1s3s7;s6;s6;s2s7;s9;s4s12;s11;s7;s7;s3;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.250630 0.000000 2.374641 2.758000 0.000000 2.957508 5.126913 2.383321 0.000000 3.034804 3.969665 1.420326 1.360121 0.000000 4.371268 4.280084 2.448365 2.465901 1.434215 0.000000 2.440746 2.443665 2.466281 4.445981 3.846689 4.875123 0.000000 1.256026 3.052208 1.394361 2.969608 2.531147 3.750431 1.560313 0.000000 5.326795 5.688745 3.715325 2.823933 2.419942 1.412806 6.179189 4.925273 0.000000 5.097674 3.604334 2.903696 3.846237 2.578467 1.516022 4.948525 4.214783 2.559045 0.000000 3.691357 1.269722 2.963431 5.290634 4.350299 4.994976 1.527389 2.640085 6.396674 4.597061 0.000000 5.279052 6.581556 4.191308 2.439306 2.771267 2.455827 6.588157 5.172602 1.414917 3.856506 7.098257 0.000000 4.213091 6.294094 3.624808 1.362078 2.332430 2.797191 5.801358 4.318110 2.423148 4.312708 6.576512 1.411245 0.000000 4.727197 2.430841 4.421998 6.702027 5.796476 6.403956 2.596838 3.896527 7.805115 5.879126 1.515329 8.529787 7.996470 0.000000 2.995201 2.860975 2.846880 4.647476 4.148777 5.203162 1.110775 2.155953 6.463163 5.330618 2.138483 6.814378 5.985052 3.164320 0.000000 2.517313 3.327956 3.358443 5.079437 4.658411 5.767364 1.101233 2.155356 7.025883 5.904254 2.182113 7.327672 6.430794 2.655408 1.778483 0.000000 3.219886 1.892190 1.034950 3.284798 2.111026 2.625112 2.488530 2.045743 4.013604 2.520158 2.453499 4.760506 4.420893 3.938114 2.816579 3.519028 0.000000 6.347591 6.246357 4.610195 3.920137 3.421747 2.169680 7.044694 5.877842 1.096203 2.764977 7.087451 2.183304 3.424646 8.451552 7.341607 7.925070 4.740281 0.000000 4.813991 3.098401 2.839176 4.179571 2.874965 2.182839 4.545670 3.933958 3.325767 1.106132 4.026855 4.525596 4.818370 5.163559 5.122868 5.406063 2.397301 3.587585 0.000000 5.324272 3.170928 2.969028 4.240841 2.957612 2.189021 4.741948 4.275856 3.269452 1.107801 4.283043 4.494593 4.836921 5.583339 4.938675 5.784350 2.307307 3.486159 1.776829 0.000000 6.123991 4.535739 3.987735 4.630648 3.484129 2.167131 6.036173 5.295449 2.656509 1.103055 5.596031 4.066972 4.832244 6.799449 6.420716 6.980745 3.615775 2.402018 1.786839 1.780712 0.000000 6.267304 7.652342 5.284710 3.419811 3.864806 3.454221 7.671711 6.238954 2.193488 4.749613 8.190286 1.094112 2.181535 9.617771 7.881169 8.391683 5.843390 2.537096 5.453461 5.401884 4.773766 0.000000 4.592716 7.201432 4.467045 2.084426 3.302799 3.892339 6.426779 4.933044 3.431419 5.407277 7.363037 2.190456 1.095970 8.752631 6.557116 6.943624 5.339842 4.353890 5.885448 5.906799 5.917141 2.536408 0.000000 4.599056 3.107960 4.684736 6.822464 5.995366 6.645458 2.913475 3.997093 8.004984 6.204788 2.156590 8.668346 8.097737 1.107587 3.719742 2.662956 4.371653 8.670873 5.369823 6.096843 7.106761 9.739935 8.810765 0.000000 5.662664 2.566251 5.017766 7.370903 6.331715 6.726266 3.527994 4.735843 8.130086 5.963728 2.163462 8.998207 8.612889 1.100649 4.014575 3.732367 4.356417 8.658132 5.219060 5.600607 6.772988 10.073651 9.445679 1.800551 0.000000 5.052145 3.202578 5.004171 7.205582 6.419581 7.157798 2.815690 4.312482 8.553451 6.735138 2.170166 9.188282 8.541927 1.106108 3.089114 2.657211 4.590133 9.257614 6.110782 6.351425 7.696961 10.281947 9.222936 1.774206 1.807057 0.000000 C10H12N2O2 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 0 0 0 180.11919999999992 AuxInfo=1/0/N:10,14,12,9,13,7,6,11,8,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s5;;s1s3s7;s6;s6;s2s7;s9;s4s12;s11;s7;s7;s3;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3944972 0.3928876 0.3140710 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= 5886 NPrTT= 30220 LenC2= 5413 LenP2D= 18314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.32D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.078880853261 -646.653790885966 0.425089967296 -646.950554690740 -0.296763804774 -645.401273923899 1.549280766841 -647.339227702429 -1.937953778531 -647.366143720558 -0.026916018129 -647.397568283658 -0.031424563100 -647.398837056468 -0.001268772810 -647.399112703132 -0.000275646664 -647.399136824511 -0.000024121378 -647.399143800577 -0.000006976067 -647.399150449234 -0.000006648656 -647.399145408450 0.000005040783 -647.399151115082 -0.000005706632 -647.399151231235 -0.000000116153 -647.399151273918 -0.000000042683 -647.399151284628 -0.000000010710 -647.399151284788 -0.000000000160 -647.399151284829 -0.000000000041 -647.399151284834 -0.000000000005 -647.399151285 20 6.443198757805e+02 -3.205419572997e+03 1.066154551905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790972. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 3.40D+02 1.22D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 1.35D+02 1.96D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 3.07D-01 5.60D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 1.10D-04 1.07D-03. 52 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 1.76D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 1.76D-12 1.35D-07. 1 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 6.00D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.899 -0.677 137.180 -0.053 -0.269 69.318 309.747 -8.243 303.623 -2.844 -13.354 115.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1039.700S 2018-04-17T16:52:43.000+02:00 -18.78697 -18.74054 -14.03095 -13.99170 -10.02247 -10.01249 -9.97696 -9.93172 -9.93040 -9.92782 -9.92137 -9.91990 -9.91055 -9.90244 -0.98179 -0.95311 -0.88491 -0.83423 -0.74345 -0.73091 -0.70198 -0.67383 -0.63768 -0.59342 -0.55787 -0.52625 -0.51204 -0.49022 -0.45023 -0.44034 -0.43392 -0.43048 -0.41558 -0.39840 -0.39280 -0.38576 -0.37507 -0.36477 -0.35912 -0.35475 -0.34995 -0.34618 -0.33372 -0.32557 -0.32247 -0.27227 -0.24655 -0.23505 -0.21710 -0.20340 -0.18785 -0.09355 -0.06073 -0.04933 -0.00942 0.06774 0.08342 0.08808 0.09685 0.10087 0.11161 0.11678 0.13203 0.13257 0.13902 0.14173 0.14669 0.15251 0.16494 0.17232 0.17601 0.18174 0.19546 0.20757 0.22417 0.23004 0.23794 0.24148 0.25593 0.26889 0.27329 0.27815 0.28710 0.28895 0.29675 0.30834 0.32317 0.33473 0.33620 0.35274 0.35441 0.36097 0.36567 0.36967 0.38245 0.38775 0.40394 0.41499 0.41691 0.42529 0.43988 0.44474 0.46426 0.48037 0.50528 0.51718 0.52896 0.55505 0.57660 0.58345 0.59925 0.61534 0.64213 0.65634 0.68125 0.69743 0.70278 0.71560 0.75894 0.79981 0.80443 0.81370 0.83654 0.86922 0.87971 0.89023 0.90777 0.91967 0.94454 0.97652 0.98343 1.00078 1.02343 1.03455 1.05598 1.07761 1.09626 1.10101 1.12815 1.14344 1.16813 1.20971 1.22716 1.30309 1.33891 1.34752 1.42222 1.52498 1.64842 1.67575 22.31715 22.37334 22.45720 22.49078 22.57545 22.59318 22.61219 22.62733 22.65100 22.73832 31.49384 31.56521 41.50245 41.54884 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 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.192689 -0.257573 -0.437400 0.011924 0.066631 0.283105 -0.629562 0.201563 -0.314031 -0.810604 0.282560 -0.180731 -0.343440 -0.770065 0.270668 0.261245 0.374924 0.238539 0.246271 0.239661 0.229252 0.229191 0.242143 0.251260 0.260369 0.246788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.192689 -0.257573 -0.062476 0.011924 0.066631 0.283105 -0.097649 0.201563 -0.075492 -0.095419 0.282560 0.048460 -0.101297 -0.011647 0.00000 8.47129880e-01 1.32586748e+00 -2.37210947e-01 1.91899052e+02 -6.77460134e-01 1.37179620e+02 -5.33423363e-02 -2.68906871e-01 6.93177307e+01 -9.2980 -6.9336 0.0003 0.0004 0.0005 4.4482 19.7871 41.6504 65.6918 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 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|A|A|A|A|A|A|A|A|A 19.0684 41.6352 65.6569 83.7042 102.9414 147.8635 171.7529 174.0945 191.9884 252.8231 284.6732 308.9806 368.5877 424.3620 445.1714 463.1496 514.5307 530.5313 541.4576 573.2527 597.7592 671.9545 760.4173 787.4286 795.3197 810.8518 837.5582 861.9269 907.3971 915.7703 927.5169 970.1865 979.1527 986.8150 1018.0989 1043.1784 1055.4746 1104.3019 1146.0532 1160.0710 1178.6994 1202.4312 1270.5438 1300.6129 1308.8644 1330.9977 1373.0497 1403.9680 1421.1316 1422.9983 1426.5820 1441.0644 1450.6693 1471.1899 1476.6911 1524.1252 1564.1754 1591.5258 1609.2965 1663.8694 2972.1590 2980.2850 2982.9979 3048.2860 3062.8235 3088.2028 3097.2695 3126.1816 3128.8627 3134.6843 3168.7812 3312.5856 4.1536 4.3867 3.8948 4.1793 3.6647 1.2124 1.1043 3.0837 6.1091 4.3010 4.1015 3.3433 3.5222 3.8320 3.8346 2.7345 4.5726 3.3987 4.1499 4.0725 4.8664 5.2604 4.6365 2.9116 1.4098 1.9742 1.6939 2.9171 2.3334 4.9318 1.3435 1.3798 1.8451 1.6480 1.7804 1.5504 2.4789 1.9132 1.5523 2.2952 1.7161 2.2996 1.9106 2.1572 2.2187 5.1704 1.2505 1.2747 2.4541 1.1031 2.1169 1.0783 1.0548 1.0632 1.2064 2.1620 4.0485 5.5552 4.3479 4.9018 1.0389 1.0453 1.0591 1.0960 1.0954 1.0985 1.0933 1.1002 1.0875 1.0924 1.0996 1.0801 0.0009 0.0045 0.0099 0.0173 0.0229 0.0156 0.0192 0.0551 0.1327 0.1620 0.1958 0.1881 0.2819 0.4066 0.4477 0.3456 0.7132 0.5636 0.7168 0.7885 1.0245 1.3994 1.5796 1.0637 0.5254 0.7648 0.7001 1.2769 1.1320 2.4368 0.6810 0.7652 1.0423 0.9455 1.0873 0.9940 1.6270 1.3747 1.2013 1.8199 1.4047 1.9590 1.8172 2.1499 2.2394 5.3967 1.3890 1.4804 2.9202 1.3160 2.5383 1.3194 1.3079 1.3559 1.5499 2.9590 5.8361 8.2904 6.6343 7.9955 5.4071 5.4705 5.5525 6.0002 6.0545 6.1725 6.1795 6.3352 6.2726 6.3241 6.5050 6.9833 0.2349 3.9981 8.2612 2.9504 6.9517 0.6008 1.5661 0.6967 8.2558 1.0846 5.0826 1.1115 1.9320 4.5562 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