Gaussian 09 GINC-KIMIK2075 CBGUSER 000283521 EM64L-G09RevD.01 27-Mar-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:12,11,9,10,8,14,6,7,5,13,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.2,8.3,9.3,10.3,11.1,14.1/rA:24OO1NN1C3CC3C3CC3C3C3C3C2HHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s7;s8;s10s11;s1s2s7;s4s9;s6;s6;s3;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8718.inp" -scrdir="/scratch/" chk=000283521.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 000283521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 24 13 5 6 17 14 7 8 9 15 16 10 13 11 18 14 19 20 12 21 12 22 23 1.3791 0.9968 1.2214 1.3849 1.4732 1.0363 1.1552 1.4287 1.4268 1.5451 1.1157 1.1166 1.4136 1.4561 1.3824 1.0861 1.4513 1.1158 1.1183 1.3839 1.096 1.4096 1.0923 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 6 3 3 7 3 3 3 9 9 15 5 5 10 5 5 11 6 6 6 14 14 19 7 7 12 8 8 12 10 10 11 1 1 2 1 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 6 17 17 7 8 8 9 15 16 15 16 16 10 13 13 11 18 18 14 19 20 19 20 20 12 21 21 12 22 22 11 23 23 2 7 7 111.5688 123.1261 119.1655 116.0265 119.9589 121.3841 118.6238 112.5931 110.2984 107.942 109.2127 110.2285 106.3749 119.2659 121.0403 119.6938 120.3242 119.8207 119.8487 112.1376 109.6783 110.1456 109.5706 109.6767 105.412 121.2664 118.2559 120.4775 121.0996 119.7876 119.1127 119.4143 120.6895 119.8962 117.8987 113.0418 129.059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 4 4 14 14 9 9 1 1 -1 -2 180.4126 estimate D2E/DX2|estimate D2E/DX2 179.9053 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 24 24 6 6 17 17 5 5 5 17 17 17 3 3 8 8 3 3 7 7 3 3 3 15 15 15 16 16 16 5 5 13 13 5 5 10 10 5 5 18 18 7 7 21 21 8 8 22 22 1 1 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 10 10 10 10 11 11 11 11 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 2 7 7 8 7 8 9 15 16 9 15 16 10 13 10 13 11 18 11 18 14 19 20 14 19 20 14 19 20 12 21 12 21 1 2 1 2 12 22 12 22 11 23 11 23 10 23 10 23 0.0417 -179.7298 -172.9222 9.2045 -8.3009 173.8258 79.309 -42.9634 -158.7944 -85.7569 151.9708 36.1397 -177.0524 2.9937 0.8792 -179.0746 177.0663 -2.0146 -0.8346 -179.9155 76.0337 -161.9916 -46.408 -161.0838 -39.109 76.4746 -44.5588 77.4159 -167.0005 -0.5253 179.6178 179.4292 -0.4277 179.9227 0.1828 -0.031 -179.7709 0.4199 -179.656 179.5005 -0.5754 0.0981 -179.9195 179.9518 -0.0658 -0.0422 179.9752 -179.9668 0.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5078 LenP2D= 17477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.81D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00502 0.00859 0.01395 0.01677 0.01785 0.01832 0.01958 0.01970 0.02010 0.02029 0.02117 0.02148 0.02157 0.02213 0.04215 0.05151 0.05434 0.05735 0.06106 0.07481 0.08265 0.09328 0.13048 0.14272 0.15883 0.16000 0.16000 0.16004 0.16010 0.16242 0.16591 0.21582 0.22029 0.22340 0.22482 0.23317 0.23621 0.24857 0.25173 0.26811 0.28710 0.31762 0.31944 0.31950 0.32066 0.34108 0.34455 0.34552 0.35230 0.35303 0.36478 0.37901 0.38152 0.40295 0.41303 0.42150 0.43620 0.46947 0.47772 0.48106 0.48979 0.49452 0.73594 0.86040 1.28132 RFO step: Lambda=-2.70975880D-06. 1 2 3 0.00210933 0.00000484 0.00000000 0.00000362 0.00000202 0.00000202 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.64735 1.87899 2.40536 2.61597 2.75212 1.95284 2.25449 2.73952 2.70744 2.95974 2.09133 2.08494 2.69021 2.77165 2.65213 2.06782 2.78049 2.09254 2.08950 2.65073 2.06625 2.68412 2.07172 2.06721 1.88768 2.17665 2.01054 2.09507 2.10205 2.12704 2.05408 1.98911 1.93303 1.88940 1.88135 1.89954 1.86750 2.09187 2.09476 2.09655 2.11167 2.09422 2.07723 1.96434 1.90679 1.91575 1.89860 1.90134 1.87482 2.11909 2.05635 2.10775 2.11540 2.07772 2.09007 2.07424 2.10510 2.10385 2.08795 1.99355 2.20167 3.13672 3.15583 0.00392 -3.13233 -3.11191 0.03592 -0.01668 3.13115 1.35904 -0.76576 -2.80806 -1.73408 2.42431 0.38201 -3.13531 0.00251 0.00030 3.13812 3.13130 0.00190 -0.00422 -3.13362 1.16373 -3.00850 -0.95698 -2.96634 -0.85539 1.19614 -0.94671 1.16424 -3.06742 0.00138 -3.14045 -3.13643 0.00493 3.12868 -0.00715 -0.01670 3.13065 0.00656 -3.13683 3.13608 -0.00731 0.00078 -3.14000 -3.14057 0.00184 -0.00475 3.13602 3.13865 -0.00376 -0.00006 0.00008 -0.00025 0.00012 0.00000 0.00001 0.00049 -0.00028 -0.00001 0.00004 0.00005 -0.00005 -0.00030 -0.00013 -0.00010 -0.00004 0.00002 -0.00001 0.00002 -0.00010 0.00005 -0.00014 -0.00001 -0.00003 -0.00007 0.00006 -0.00008 0.00001 -0.00014 0.00022 -0.00008 -0.00003 0.00003 -0.00006 0.00003 0.00003 0.00000 0.00013 -0.00021 0.00008 0.00001 0.00002 -0.00002 0.00006 0.00011 -0.00013 -0.00006 -0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00007 0.00005 0.00003 0.00026 0.00013 0.00020 -0.00020 -0.00004 -0.00004 -0.00010 -0.00010 -0.00001 -0.00005 -0.00003 0.00005 0.00001 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00008 -0.00004 -0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00003 0.00005 0.00002 0.00000 0.00003 0.00000 0.00018 -0.00025 0.00018 -0.00026 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00015 0.00013 -0.00005 0.00027 0.00006 0.00030 0.00017 -0.00004 -0.00006 0.00023 0.00009 -0.00002 -0.00036 -0.00045 0.00000 -0.00006 0.00019 -0.00008 0.00003 -0.00007 0.00007 -0.00029 -0.00005 -0.00006 -0.00101 0.00007 -0.00044 0.00004 0.00011 0.00035 -0.00047 0.00038 0.00005 -0.00023 -0.00003 -0.00027 0.00008 0.00037 0.00008 -0.00044 0.00024 0.00018 -0.00041 0.00008 0.00018 -0.00024 -0.00034 -0.00021 0.00055 -0.00005 -0.00002 0.00007 -0.00001 -0.00017 0.00018 -0.00007 -0.00013 0.00020 -0.00034 -0.00009 0.00042 0.00278 0.00219 0.00310 -0.00160 0.00300 0.00357 -0.00383 -0.00326 -0.00139 -0.00166 -0.00165 0.00577 0.00550 0.00550 -0.00040 -0.00006 -0.00094 -0.00061 0.00012 -0.00011 0.00068 0.00045 -0.00608 -0.00633 -0.00570 -0.00578 -0.00603 -0.00539 -0.00584 -0.00609 -0.00545 0.00063 0.00020 0.00029 -0.00014 0.00153 -0.00353 0.00187 -0.00319 -0.00008 -0.00043 0.00015 -0.00020 -0.00001 -0.00065 0.00043 -0.00021 -0.00027 0.00037 0.00008 0.00072 -0.00010 0.00005 -0.00018 -0.00006 -0.00007 -0.00022 0.00016 -0.00037 -0.00001 -0.00008 -0.00001 -0.00010 -0.00018 0.00027 -0.00013 -0.00001 -0.00011 0.00002 0.00003 -0.00008 0.00003 0.00000 0.00002 -0.00001 0.00063 -0.00002 0.00010 0.00001 -0.00027 0.00007 0.00019 -0.00038 0.00014 -0.00060 0.00049 0.00030 0.00009 -0.00002 -0.00047 0.00050 -0.00011 -0.00011 0.00022 0.00011 0.00058 -0.00055 0.00005 0.00000 -0.00020 -0.00007 -0.00004 0.00012 -0.00010 0.00017 -0.00007 0.00012 0.00004 -0.00016 -0.00010 0.00024 -0.00012 0.00092 -0.00072 0.00120 -0.00216 -0.00180 -0.00092 0.00064 0.00152 0.00105 0.00058 0.00075 -0.00151 -0.00197 -0.00180 0.00114 0.00177 0.00030 0.00093 -0.00118 -0.00106 -0.00033 -0.00021 0.00229 0.00283 0.00260 0.00257 0.00311 0.00288 0.00310 0.00363 0.00341 -0.00004 -0.00006 -0.00066 -0.00069 0.00303 -0.00058 0.00366 0.00005 0.00009 0.00008 -0.00003 -0.00004 -0.00021 -0.00011 -0.00019 -0.00008 0.00019 0.00008 0.00020 0.00009 0.00005 0.00017 -0.00023 0.00021 -0.00001 0.00007 0.00033 -0.00041 -0.00007 0.00015 0.00008 -0.00012 -0.00055 -0.00018 -0.00013 -0.00007 0.00008 -0.00006 0.00007 -0.00015 0.00011 -0.00028 -0.00003 -0.00007 -0.00038 0.00007 -0.00032 0.00007 -0.00015 0.00042 -0.00028 0.00000 0.00019 -0.00083 0.00045 0.00003 0.00017 0.00034 -0.00040 0.00005 0.00012 0.00007 -0.00019 0.00018 0.00076 -0.00079 -0.00029 -0.00021 0.00035 -0.00012 -0.00006 0.00018 -0.00012 0.00001 0.00011 0.00005 -0.00010 0.00004 -0.00043 0.00015 0.00029 0.00370 0.00147 0.00429 -0.00376 0.00120 0.00265 -0.00319 -0.00175 -0.00034 -0.00108 -0.00090 0.00426 0.00353 0.00370 0.00075 0.00171 -0.00064 0.00032 -0.00106 -0.00117 0.00035 0.00024 -0.00379 -0.00350 -0.00309 -0.00321 -0.00292 -0.00251 -0.00274 -0.00246 -0.00205 0.00059 0.00014 -0.00037 -0.00083 0.00456 -0.00411 0.00553 -0.00314 0.00001 -0.00035 0.00012 -0.00024 -0.00023 -0.00076 0.00024 -0.00029 -0.00008 0.00045 0.00028 0.00081 2.64740 1.87916 2.40513 2.61618 2.75210 1.95291 2.25482 2.73912 2.70736 2.95989 2.09141 2.08482 2.68966 2.77147 2.65200 2.06775 2.78057 2.09248 2.08957 2.65059 2.06636 2.68384 2.07169 2.06714 1.88730 2.17671 2.01022 2.09515 2.10190 2.12746 2.05380 1.98911 1.93322 1.88856 1.88180 1.89957 1.86768 2.09222 2.09436 2.09661 2.11179 2.09429 2.07704 1.96452 1.90755 1.91496 1.89831 1.90114 1.87517 2.11897 2.05629 2.10793 2.11528 2.07772 2.09018 2.07429 2.10500 2.10389 2.08751 1.99370 2.20196 3.14041 3.15729 0.00821 -3.13609 -3.11070 0.03857 -0.01987 3.12940 1.35870 -0.76684 -2.80896 -1.72982 2.42783 0.38571 -3.13456 0.00422 -0.00033 3.13844 3.13024 0.00074 -0.00387 -3.13338 1.15995 -3.01201 -0.96007 -2.96955 -0.85831 1.19363 -0.94946 1.16178 -3.06947 0.00197 -3.14031 -3.13680 0.00410 3.13324 -0.01126 -0.01117 3.12751 0.00657 -3.13718 3.13620 -0.00755 0.00055 -3.14076 -3.14033 0.00155 -0.00483 3.13648 3.13893 -0.00295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000493 0.000104 0.006784 0.002109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.500753e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 24 13 5 6 17 14 7 8 9 15 16 10 13 11 18 14 19 20 12 21 12 22 23 1.4009 0.9943 1.2729 1.3843 1.4564 1.0334 1.193 1.4497 1.4327 1.5662 1.1067 1.1033 1.4236 1.4667 1.4034 1.0942 1.4714 1.1073 1.1057 1.4027 1.0934 1.4204 1.0963 1.0939 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 13 5 5 6 3 3 7 3 3 3 9 9 15 5 5 10 5 5 11 6 6 6 14 14 19 7 7 12 8 8 12 10 10 11 1 1 2 1 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 6 17 17 7 8 8 9 15 16 15 16 16 10 13 13 11 18 18 14 19 20 19 20 20 12 21 21 12 22 22 11 23 23 2 7 7 108.1562 124.7126 115.1955 120.039 120.4385 121.8704 117.6902 113.9678 110.7545 108.2544 107.7932 108.8354 107.0001 119.8554 120.0207 120.1235 120.9898 119.9902 119.0164 112.5482 109.2512 109.7644 108.7818 108.939 107.4191 121.415 117.82 120.765 121.2036 119.0444 119.752 118.8452 120.6133 120.5415 119.6305 114.2222 126.1465 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A38 4 14 9 1 -1 179.7206 -DE/DX|=|0.0003 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 24 24 6 6 17 17 5 5 5 17 17 17 3 3 8 8 3 3 7 7 3 3 3 15 15 15 16 16 16 5 5 13 13 5 5 10 10 5 5 18 18 7 7 21 21 8 8 22 1 1 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 10 10 10 10 11 11 11 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 2 7 7 8 7 8 9 15 16 9 15 16 10 13 10 13 11 18 11 18 14 19 20 14 19 20 14 19 20 12 21 12 21 1 2 1 2 12 22 12 22 11 23 11 23 10 23 10 0.2243 -179.4692 -178.299 2.0581 -0.9558 179.4014 77.8673 -43.8746 -160.8897 -99.3557 138.9024 21.8873 -179.64 0.1435 0.0175 179.801 179.4104 0.1091 -0.2418 -179.5431 66.6771 -172.3744 -54.8306 -169.9587 -49.0102 68.5336 -54.2426 66.7059 -175.7503 0.0792 -179.9343 -179.7041 0.2824 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4.0500 -95.8482 -21.7544 -47.6954 -24.1900 42.7795 -45.3027 -7.9408 1.0214 -13.0616 5.3306 -2881.5617 -972.9102 -338.9914 46.9950 -341.2637 29.0731 -48.3105 -150.6526 -71.5760 -592.8604 -546.0809 -267.0756 43.9261 -43.1154 -0.1986 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:12,11,9,10,8,14,6,7,5,13,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.2,8.3,9.3,10.3,11.1,14.1/rA:24OO1NN1C3CC3C3CC3C3C3C3C2HHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s7;s8;s10s11;s1s2s7;s4s9;s6;s6;s3;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312134 0.000000 4.279004 2.675577 0.000000 6.764154 4.964985 3.910046 0.000000 3.750959 2.951572 1.384313 4.846135 0.000000 5.732978 3.986605 1.456357 3.564385 2.516629 0.000000 2.408268 2.444124 2.459939 5.630328 1.449692 3.831171 0.000000 4.873269 4.377582 2.462392 5.512103 1.432713 2.970504 2.466697 0.000000 6.511571 4.870336 2.535194 2.664325 3.310315 1.566224 4.593758 3.472256 0.000000 2.756378 3.701361 3.751509 6.798652 2.486561 5.002743 1.423597 2.824350 5.637628 0.000000 5.027509 5.157977 3.740140 6.690680 2.468385 4.373701 2.830137 1.403447 4.769462 2.430529 0.000000 4.158363 4.902403 4.261282 7.273637 2.877040 5.236664 2.464935 2.460210 5.726990 1.402707 1.420375 0.000000 1.400917 1.272862 2.885821 5.607204 2.525941 4.336901 1.466691 3.816092 5.169441 2.504713 4.296745 3.799533 0.000000 6.522159 4.746703 3.097607 1.193025 4.017185 2.526929 5.022089 4.519015 1.471373 6.165198 5.756598 6.491420 5.254749 0.000000 6.256460 4.718213 2.118493 4.559202 2.760613 1.106686 4.160880 2.764383 2.176502 5.149703 4.107206 5.146906 4.896165 3.445445 0.000000 6.134282 4.115992 2.084436 3.568211 3.369774 1.103303 4.528894 4.003136 2.187721 5.808620 5.398751 6.183098 4.742867 2.731665 1.776518 0.000000 3.807586 1.828949 1.033399 3.849892 2.049933 2.166946 2.578028 3.360091 3.174337 3.993561 4.517752 4.787300 2.429093 3.314127 2.977210 2.353202 0.000000 5.868115 5.078529 2.720153 5.371176 2.194836 2.644832 3.466876 1.094242 2.978621 3.918260 2.157974 3.441800 4.713097 4.259689 2.173080 3.696974 3.738512 0.000000 7.576295 5.882357 3.462197 3.198297 4.239985 2.196103 5.596520 4.184721 1.107323 6.593397 5.451840 6.550443 6.217314 2.107191 2.430799 2.559815 4.121718 3.451116 0.000000 6.375234 5.079441 2.769151 3.203825 3.066363 2.201568 4.310393 2.911415 1.105718 5.136554 4.043693 5.045548 5.117158 2.107991 2.565414 3.100573 3.546800 2.437681 1.783771 0.000000 2.347114 3.959771 4.618495 7.510358 3.464053 5.953865 2.162193 3.917544 6.601121 1.093413 3.431684 2.175364 2.686954 6.994089 6.165581 6.685444 4.675931 5.011568 7.594689 6.125481 0.000000 6.094293 6.236084 4.619319 7.354634 3.453738 5.011253 3.926428 2.159976 5.257935 3.424913 1.096306 2.182848 5.393043 6.361463 4.577379 6.061361 5.478836 2.466472 5.775156 4.445277 4.342555 0.000000 4.787095 5.851818 5.355196 8.271546 3.970938 6.306107 3.456829 3.449450 6.738870 2.174179 2.189352 1.093919 4.677785 7.506223 6.162976 7.265037 5.864524 4.339250 7.528816 5.988892 2.519078 2.520322 0.000000 0.994318 2.345640 4.757548 6.919138 4.471798 6.177780 3.249124 5.702551 6.970840 3.745197 5.969612 5.147876 1.954316 6.818691 6.793228 6.428717 4.098892 6.645869 8.034400 6.952074 3.314388 7.047713 5.777966 0.000000 0.9195438 0.4825639 0.3540059 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5079 LenP2D= 17442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.30D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.936244694411 -645.926152058794 0.010092635617 -646.101823118955 -0.175671060160 -646.116796953192 -0.014973834238 -646.180222711524 -0.063425758332 -646.183447834851 -0.003225123327 -646.183786088314 -0.000338253463 -646.183832032169 -0.000045943855 -646.183843434713 -0.000011402544 -646.183845045503 -0.000001610790 -646.183829962304 0.000015083199 -646.183830074450 -0.000000112146 -646.183830085543 -0.000000011093 -646.183830176125 -0.000000090582 -646.183830177501 -0.000000001376 -646.183830177630 -0.000000000129 -646.183830177670 -0.000000000040 -646.183830177666 0.000000000005 -646.183830178 18 6.435992806105e+02 -3.158879464462e+03 1.043513824733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.85210877e-01 1.46878458e+00 -3.41567476e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026664533 -0.013092085 0.004371827 0.068579637 -0.016081030 -0.017982107 0.017796456 0.002412751 0.000083771 0.051056508 -0.066194557 0.021935211 0.010410651 -0.002921526 -0.005363958 -0.006936984 -0.000994146 -0.015170334 -0.004655607 0.002153457 0.001497460 0.011428917 -0.003708644 -0.002749914 -0.004597562 0.018144528 0.007713224 -0.005965529 -0.013661897 0.000025178 -0.010434240 0.008879862 0.004079354 -0.008445055 0.008617820 0.002889185 -0.042515741 0.011509429 0.011328310 -0.043735195 0.057560336 -0.015881109 0.002241190 -0.006620048 0.002216873 -0.004807795 0.002705909 0.005729820 -0.009743075 0.003696913 -0.000407389 0.002555655 0.004086024 0.000253538 -0.000115249 -0.005170424 -0.000402929 0.004189652 -0.001951444 -0.005703325 0.002099843 0.001078572 -0.000220970 0.000219062 0.002836591 0.000380069 -0.005050618 0.000794823 0.001286827 0.003089611 0.005918789 0.000091389 0.068579637 0.018080574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -646.195542813604 -646.195656083586 -0.000113269982 -646.195656405562 -0.000000321975 -646.195694416732 -0.000038011171 -646.195688199315 0.000006217417 -646.195694909695 -0.000006710380 -646.195695095136 -0.000000185441 -646.195695146757 -0.000000051621 -646.195695152297 -0.000000005540 -646.195695152478 -0.000000000181 -646.195695152572 -0.000000000094 -646.195695152574 -0.000000000002 -646.195695153 12 6.430217557491e+02 -3.146681317156e+03 1.037765798730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 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 -18.811591 -18.768997 -14.025231 -14.017192 -10.040455 -9.972746 -9.966519 -9.957038 -9.952573 -9.929902 -9.924225 -9.918991 -9.917014 -9.908786 -1.017938 -0.935420 -0.876608 -0.839503 -0.784649 -0.736779 -0.708663 -0.680054 -0.626828 -0.603342 -0.559235 -0.545615 -0.499206 -0.476152 -0.473227 -0.458314 -0.430368 -0.426339 -0.412319 -0.407300 -0.400742 -0.397611 -0.381598 -0.356875 -0.349173 -0.343709 -0.332123 -0.317969 -0.303210 -0.299288 -0.292941 -0.281771 -0.272776 -0.242079 -0.239578 -0.190169 -0.090485 -0.035998 -0.018938 -0.012845 -0.001234 0.038877 0.061260 0.078944 0.089627 0.099227 0.110360 0.110860 0.125334 0.129035 0.134445 0.151905 0.155606 0.160591 0.167950 0.183146 0.192307 0.204463 0.210844 0.222065 0.247005 0.258808 0.261591 0.267539 0.277038 0.289755 0.292430 0.307399 0.317491 0.323551 0.328134 0.345347 0.350701 0.354928 0.364263 0.365195 0.371234 0.388473 0.397635 0.402272 0.407620 0.417154 0.424792 0.433692 0.451742 0.468281 0.472002 0.489393 0.506311 0.527489 0.542080 0.573076 0.581938 0.595923 0.602821 0.618935 0.628367 0.643946 0.649714 0.677495 0.692049 0.709869 0.749408 0.766195 0.786193 0.802119 0.830196 0.860889 0.882481 0.905568 0.917983 0.941020 0.951997 0.971864 0.990083 1.012673 1.047738 1.091989 1.094218 1.113251 1.136589 1.153691 1.175547 1.205874 1.254362 1.300345 1.311467 1.332091 1.466743 1.533192 1.612666 1.719637 22.253640 22.418820 22.485862 22.547605 22.564826 22.587147 22.618534 22.662758 22.684231 22.765401 31.477328 31.532576 41.462252 41.542381 29.116200 29.117332 22.045212 22.047942 15.956986 15.956312 15.959208 15.956974 15.950016 15.953547 15.955879 15.954604 15.954665 15.955645 2.491400 2.800946 1.858474 2.215780 1.543939 1.549211 1.647270 1.668280 1.623192 1.653624 1.551450 1.578200 1.333480 1.371250 1.475689 1.387310 1.972786 1.239918 1.392620 1.405381 1.451075 1.356194 1.592190 1.289497 1.895532 1.226158 1.775658 1.474962 1.910941 1.460570 1.445840 1.759142 1.937744 1.280060 2.467257 1.547334 1.823431 1.558542 1.730177 1.713959 1.861953 1.590782 1.415672 1.496125 1.218388 1.247000 1.730116 1.557545 1.473040 1.487447 1.564348 1.496682 1.953680 1.347027 1.582311 1.375077 1.229087 1.377796 1.683139 1.562395 1.293421 1.275047 1.290151 1.844759 1.675232 1.333597 1.449637 1.602608 2.324562 1.459938 1.768275 1.505633 1.936241 1.832910 1.531011 1.866902 1.941314 1.684413 1.919255 2.051224 1.755870 1.787857 1.981905 1.957164 2.114348 1.597738 2.244512 1.797045 2.168736 2.353322 1.655043 2.332017 2.194417 2.245481 2.391838 2.755840 2.239996 2.171630 2.183309 2.441889 2.678775 2.596735 2.713975 2.716847 2.674083 2.615254 2.963733 3.026805 3.743367 2.990778 2.915448 2.845410 3.025260 2.981884 3.003533 2.940008 2.799410 2.703583 2.674144 2.810723 2.704562 2.998511 2.908516 2.775573 2.903144 3.683470 2.742280 3.009032 2.938188 3.871880 4.775070 5.213998 57.412330 57.416536 57.403962 57.398566 57.402027 57.407462 57.382815 57.395639 57.398275 57.381090 80.062067 80.071225 105.852941 105.841258 6.430217557491D+02 PT1383.900S 2018-03-27T07:38:08.000+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 O O N N C C C C C C C C C C H H H H H H H H H H -0.447796 -0.278739 -0.404899 0.019807 0.318414 -0.433508 0.058706 -0.349404 -0.418114 -0.296516 -0.227235 -0.260686 0.146773 -0.150120 0.228392 0.248283 0.367096 0.229503 0.246134 0.272624 0.278557 0.229710 0.237522 0.385493 0.00000 -9.97275 -9.96652 -9.95704 -9.95257 -9.92990 -9.92422 -9.91899 -9.91701 -9.90879 -1.01794 -0.93542 -0.87661 -0.83950 -0.78465 -0.73678 -0.70866 -0.68005 -0.62683 -0.60334 -0.55923 -0.54561 -0.49921 -0.47615 -0.47323 -0.45831 -0.43037 -0.42634 -0.41232 -0.40730 -0.40074 -0.39761 -0.38160 -0.35687 -0.34917 -0.34371 -0.33212 -0.31797 -0.30321 -0.29929 -0.29294 -0.28177 -0.27278 -0.24208 -0.23958 -0.19017 -0.09048 -0.03600 -0.01894 -0.01285 -0.00123 0.03888 0.06126 0.07894 0.08963 0.09923 0.11036 0.11086 0.12533 0.12904 0.13444 0.15191 0.15561 0.16059 0.16795 0.18315 0.19231 0.20446 0.21084 0.22207 0.24701 0.25881 0.26159 0.26754 0.27704 0.28976 0.29243 0.30740 0.31749 0.32355 0.32813 0.34535 0.35070 0.35493 0.36426 0.36519 0.37123 0.38847 0.39763 0.40227 0.40762 0.41715 0.42479 0.43369 0.45174 0.46828 0.47200 0.48939 0.50631 0.52749 0.54208 0.57308 0.58194 0.59592 0.60282 0.61893 0.62837 0.64395 0.64971 0.67749 0.69205 0.70987 0.74941 0.76619 0.78619 0.80212 0.83020 0.86089 0.88248 0.90557 0.91798 0.94102 0.95200 0.97186 0.99008 1.01267 1.04774 1.09199 1.09422 1.11325 1.13659 1.15369 1.17555 1.20587 1.25436 1.30035 1.31147 1.33209 1.46674 1.53319 1.61267 1.71964 22.25364 22.41882 22.48586 22.54760 22.56483 22.58715 22.61853 22.66276 22.68423 22.76540 31.47733 31.53258 41.46225 41.54238 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 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 -18.81159 -18.76900 -14.02523 -14.01719 -10.04045 -9.97275 -9.96652 -9.95704 -9.95257 -9.92990 -9.92422 -9.91899 -9.91701 -9.90879 -1.01794 -0.93542 -0.87661 -0.83950 -0.78465 -0.73678 -0.70866 -0.68005 -0.62683 -0.60334 -0.55923 -0.54561 -0.49921 -0.47615 -0.47323 -0.45831 -0.43037 -0.42634 -0.41232 -0.40730 -0.40074 -0.39761 -0.38160 -0.35687 -0.34917 -0.34371 -0.33212 -0.31797 -0.30321 -0.29929 -0.29294 -0.28177 -0.27278 -0.24208 -0.23958 -0.19017 -0.09048 -0.03600 -0.01894 -0.01285 -0.00123 0.03888 0.06126 0.07894 0.08963 0.09923 0.11036 0.11086 0.12533 0.12904 0.13444 0.15191 0.15561 0.16059 0.16795 0.18315 0.19231 0.20446 0.21084 0.22207 0.24701 0.25881 0.26159 0.26754 0.27704 0.28976 0.29243 0.30740 0.31749 0.32355 0.32813 0.34535 0.35070 0.35493 0.36426 0.36519 0.37123 0.38847 0.39763 0.40227 0.40762 0.41715 0.42479 0.43369 0.45174 0.46828 0.47200 0.48939 0.50631 0.52749 0.54208 0.57308 0.58194 0.59592 0.60282 0.61893 0.62837 0.64395 0.64971 0.67749 0.69205 0.70987 0.74941 0.76619 0.78619 0.80212 0.83020 0.86089 0.88248 0.90557 0.91798 0.94102 0.95200 0.97186 0.99008 1.01267 1.04774 1.09199 1.09422 1.11325 1.13659 1.15369 1.17555 1.20587 1.25436 1.30035 1.31147 1.33209 1.46674 1.53319 1.61267 1.71964 22.25364 22.41882 22.48586 22.54760 22.56483 22.58715 22.61853 22.66276 22.68423 22.76540 31.47733 31.53258 41.46225 41.54238 0.58055 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09848 0.08440 -0.00626 0.00020 0.00746 0.00133 0.01300 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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 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 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 1.13235 0.85940 0.95200 0.89236 1.17287 1.00884 1.26733 0.40827 0.23613 0.50831 1.13250 0.85922 0.96703 0.87527 1.06751 1.26297 1.05303 0.26105 0.44387 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0.23813 0.46772 0.16038 0.51780 0.25378 0.50366 0.24879 0.50412 0.22590 0.51201 0.21321 0.51593 0.25699 0.51503 0.25065 0.47167 0.14220 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.437865 -0.316884 -0.400906 -0.011841 0.323190 -0.427391 0.080527 -0.347704 -0.421519 -0.299841 -0.224206 -0.259265 0.148728 -0.125162 0.231217 0.248751 0.371903 0.228426 0.247543 0.269977 0.274785 0.227085 0.234317 0.386134 0.00000 -6.92230543e-01 1.51347393e+00 -6.38862345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7595 3.8469 -1.6238 4.5311 -87.3671 -69.7798 -88.1373 13.2862 -10.5089 4.8405 -5.6057 11.9816 -6.3759 13.2862 -10.5089 4.8405 -68.6126 -21.3016 -60.6738 -19.8817 41.1994 -50.4897 -14.5530 3.5341 -15.9297 4.5197 -2676.0470 -986.9502 -425.6330 5.2074 -362.0366 3.0915 -55.6452 -185.1231 -87.3928 -583.3471 -569.9341 -280.7879 39.6139 -46.3192 -1.6155 0 -646.1956952 4.246E-9 1.735E-4 -4.1677105,8.9080402,-4.7403296,9.8779455,-7.8131407,3.5987925 C01 [X(C10H10N2O2)] -0.6922305 1.5134739 -0.6388623 @ -0.000057439 0.000125441 -0.000201456 -0.000327326 0.000103270 -0.000271365 0.000135864 -0.000111241 -0.000233591 0.000342949 -0.000335680 0.000173182 -0.000091870 -0.000144020 0.000112799 -0.000062392 0.000103952 0.000021782 -0.000292955 0.000283080 -0.000238172 -0.000161849 -0.000032577 0.000007895 0.000252032 0.000084533 -0.000101784 0.000229934 0.000034168 -0.000003938 -0.000028290 -0.000047255 -0.000043490 0.000175841 0.000003138 0.000012802 0.000439406 -0.000056128 0.000727734 -0.000451033 0.000287001 -0.000103397 -0.000015932 0.000029503 -0.000045662 -0.000072451 -0.000049422 0.000028764 -0.000005039 -0.000050325 0.000166438 -0.000039014 -0.000022592 0.000017780 0.000032590 -0.000039514 0.000054669 -0.000068685 -0.000035945 -0.000024709 -0.000021680 -0.000050043 -0.000015347 0.000010176 -0.000014555 0.000016984 0.000020485 -0.000005112 -0.000038275 0.000056679 -0.000059679 -0.000019643 180.11919999999992 AuxInfo=1/0/N:12,11,9,10,8,14,6,7,5,13,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.2,8.3,9.3,10.3,11.1,14.1/rA:24OO1NN1C3CC3C3CC3C3C3C3C2HHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s7;s8;s10s11;s1s2s7;s4s9;s6;s6;s3;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000283521 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:12,11,9,10,8,14,6,7,5,13,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.2,8.3,9.3,10.3,11.1,14.1/rA:24OO1NN1C3CC3C3CC3C3C3C3C2HHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s7;s8;s10s11;s1s2s7;s4s9;s6;s6;s3;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9301.inp" -scrdir="/scratch/" chk=000283521-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 000283521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000706 0.000180 0.009028 0.003409 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.679669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.6980726578 160 376 160 50 50 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 24 24 24 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 0 180.11919999999992 AuxInfo=1/0/N:12,11,9,10,8,14,6,7,5,13,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.2,8.3,9.3,10.3,11.1,14.1/rA:24OO1NN1C3CC3C3CC3C3C3C3C2HHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s7;s8;s10s11;s1s2s7;s4s9;s6;s6;s3;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312135 0.000000 4.279004 2.675576 0.000000 6.764154 4.964985 3.910046 0.000000 3.750959 2.951571 1.384312 4.846134 0.000000 5.732979 3.986605 1.456357 3.564385 2.516629 0.000000 2.408268 2.444124 2.459939 5.630328 1.449693 3.831172 0.000000 4.873270 4.377582 2.462393 5.512103 1.432714 2.970504 2.466697 0.000000 6.511571 4.870336 2.535194 2.664325 3.310314 1.566224 4.593758 3.472256 0.000000 2.756378 3.701361 3.751509 6.798652 2.486562 5.002743 1.423597 2.824350 5.637628 0.000000 5.027509 5.157976 3.740139 6.690680 2.468385 4.373700 2.830136 1.403447 4.769461 2.430528 0.000000 4.158364 4.902403 4.261282 7.273638 2.877040 5.236665 2.464935 2.460210 5.726990 1.402707 1.420375 0.000000 1.400917 1.272862 2.885821 5.607204 2.525940 4.336901 1.466691 3.816092 5.169441 2.504712 4.296744 3.799533 0.000000 6.522159 4.746702 3.097608 1.193025 4.017185 2.526929 5.022089 4.519015 1.471374 6.165198 5.756597 6.491420 5.254749 0.000000 6.256460 4.718212 2.118493 4.559202 2.760612 1.106686 4.160880 2.764382 2.176501 5.149702 4.107206 5.146906 4.896165 3.445445 0.000000 6.134282 4.115992 2.084436 3.568211 3.369774 1.103303 4.528895 4.003136 2.187721 5.808620 5.398750 6.183098 4.742867 2.731665 1.776518 0.000000 3.807586 1.828948 1.033399 3.849892 2.049933 2.166947 2.578028 3.360091 3.174337 3.993561 4.517751 4.787301 2.429093 3.314126 2.977210 2.353202 0.000000 5.868115 5.078528 2.720152 5.371176 2.194836 2.644831 3.466875 1.094242 2.978620 3.918260 2.157974 3.441801 4.713097 4.259688 2.173079 3.696973 3.738512 0.000000 7.576295 5.882357 3.462197 3.198296 4.239985 2.196103 5.596520 4.184721 1.107323 6.593397 5.451841 6.550444 6.217314 2.107190 2.430799 2.559815 4.121718 3.451116 0.000000 6.375234 5.079441 2.769152 3.203825 3.066363 2.201568 4.310393 2.911415 1.105718 5.136554 4.043693 5.045548 5.117158 2.107991 2.565414 3.100574 3.546800 2.437681 1.783771 0.000000 2.347114 3.959771 4.618494 7.510358 3.464053 5.953865 2.162193 3.917544 6.601121 1.093413 3.431684 2.175364 2.686954 6.994089 6.165581 6.685444 4.675931 5.011568 7.594689 6.125481 0.000000 6.094293 6.236084 4.619319 7.354635 3.453739 5.011254 3.926428 2.159976 5.257935 3.424913 1.096307 2.182849 5.393043 6.361464 4.577379 6.061361 5.478836 2.466473 5.775157 4.445277 4.342556 0.000000 4.787094 5.851817 5.355195 8.271546 3.970938 6.306107 3.456828 3.449450 6.738869 2.174179 2.189352 1.093918 4.677784 7.506222 6.162975 7.265037 5.864524 4.339250 7.528816 5.988892 2.519078 2.520322 0.000000 0.994317 2.345641 4.757547 6.919138 4.471797 6.177780 3.249124 5.702550 6.970839 3.745197 5.969611 5.147876 1.954315 6.818691 6.793228 6.428717 4.098891 6.645868 8.034399 6.952074 3.314387 7.047712 5.777965 0.000000 C10H10N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:12,11,9,10,8,14,6,7,5,13,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.2,8.3,9.3,10.3,11.1,14.1/rA:24OO1NN1C3CC3C3CC3C3C3C3C2HHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s7;s8;s10s11;s1s2s7;s4s9;s6;s6;s3;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9195439 0.4825639 0.3540059 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= 5460 NPrTT= 28290 LenC2= 5079 LenP2D= 17442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.30D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.955454674473 -646.030855047468 -0.075400372995 -646.079931602386 -0.049076554918 -645.698446156699 0.381485445687 -646.165384439443 -0.466938282744 -646.194181734844 -0.028797295401 -646.195515397684 -0.001333662840 -646.195653464099 -0.000138066415 -646.195664919033 -0.000011454934 -646.195669677087 -0.000004758054 -646.195672783382 -0.000003106295 -646.195672655708 0.000000127674 -646.195672990402 -0.000000334694 -646.195673038472 -0.000000048071 -646.195673060079 -0.000000021607 -646.195673060884 -0.000000000805 -646.195673060949 -0.000000000065 -646.195673060975 -0.000000000026 -646.195673060985 -0.000000000010 -646.195673061 19 6.430219066001e+02 -3.146681764931e+03 1.037766112613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 3.91D+02 1.09D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.16D+02 2.34D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 7.03D-01 1.28D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 5.98D-04 3.10D-03. 53 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 9.30D-08 3.02D-05. 6 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 8.76D-12 3.11D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.57D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.288 5.788 153.868 17.624 -0.274 74.731 291.733 22.365 327.628 55.181 -1.143 129.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.600S 2018-03-27T07:42:16.000+02:00 -18.81159 -18.76899 -14.02523 -14.01720 -10.04045 -9.97274 -9.96652 -9.95704 -9.95258 -9.92989 -9.92421 -9.91898 -9.91700 -9.90878 -1.01793 -0.93542 -0.87661 -0.83951 -0.78464 -0.73678 -0.70866 -0.68005 -0.62683 -0.60334 -0.55923 -0.54561 -0.49920 -0.47615 -0.47323 -0.45831 -0.43036 -0.42634 -0.41232 -0.40730 -0.40074 -0.39761 -0.38160 -0.35687 -0.34917 -0.34370 -0.33212 -0.31796 -0.30321 -0.29929 -0.29295 -0.28177 -0.27277 -0.24207 -0.23957 -0.19016 -0.09048 -0.03598 -0.01894 -0.01286 -0.00123 0.03888 0.06126 0.07896 0.08963 0.09923 0.11036 0.11087 0.12533 0.12904 0.13445 0.15192 0.15562 0.16059 0.16796 0.18315 0.19234 0.20448 0.21086 0.22207 0.24709 0.25884 0.26162 0.26754 0.27704 0.28983 0.29243 0.30740 0.31750 0.32357 0.32815 0.34536 0.35070 0.35499 0.36427 0.36521 0.37124 0.38848 0.39761 0.40232 0.40766 0.41715 0.42480 0.43371 0.45177 0.46828 0.47200 0.48943 0.50631 0.52747 0.54214 0.57307 0.58196 0.59593 0.60280 0.61892 0.62833 0.64393 0.64969 0.67748 0.69204 0.70988 0.74940 0.76619 0.78623 0.80211 0.83021 0.86089 0.88249 0.90557 0.91799 0.94104 0.95199 0.97189 0.99010 1.01275 1.04776 1.09205 1.09424 1.11334 1.13663 1.15368 1.17556 1.20588 1.25438 1.30036 1.31146 1.33214 1.46673 1.53314 1.61266 1.71965 22.25365 22.41881 22.48587 22.54760 22.56483 22.58716 22.61853 22.66277 22.68424 22.76541 31.47732 31.53258 41.46226 41.54238 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.437887 -0.316914 -0.401022 -0.011828 0.323485 -0.427271 0.080451 -0.347634 -0.421596 -0.300033 -0.224316 -0.259214 0.148802 -0.125158 0.231201 0.248727 0.371903 0.228386 0.247553 0.269963 0.274846 0.227120 0.234294 0.386141 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 -0.051746 -0.316914 -0.029119 -0.011828 0.323485 0.052657 0.080451 -0.119247 0.095920 -0.025186 0.002803 -0.024920 0.148802 -0.125158 0.00000 -4.30144437e-01 -1.52591279e+00 8.14925025e-01 1.56288290e+02 5.78835222e+00 1.53868455e+02 1.76238876e+01 -2.73927541e-01 7.47310640e+01 -6.4927 -1.9430 0.0007 0.0008 0.0009 8.8583 34.4549 45.7435 77.5164 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 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 34.4442 45.7303 77.5158 107.0402 139.7723 155.0225 215.0802 239.2377 282.5878 336.8709 365.7513 389.3364 417.0129 433.6792 524.2707 532.3666 549.4765 572.9003 584.6995 617.0804 683.2681 723.2923 746.3811 760.8456 786.4326 798.6793 819.7941 853.5175 880.0427 965.2488 987.3708 999.9621 1006.8771 1031.2496 1057.0122 1087.7478 1134.8169 1166.4679 1179.1613 1203.0867 1243.8176 1268.5702 1320.1308 1322.2342 1341.4325 1363.3739 1393.1935 1442.3494 1444.9911 1452.2509 1482.1949 1520.8519 1582.3032 1604.6810 1638.1076 2202.2205 2994.0702 3002.5445 3057.1904 3077.8306 3130.0319 3154.2625 3163.6578 3181.9165 3330.4551 3535.7513 8.7866 6.7124 5.3432 4.8941 4.3421 6.9975 4.8770 4.4560 3.3091 5.0460 3.2747 7.9523 3.5448 3.8771 3.1423 6.1202 3.0216 1.2180 3.8169 5.2105 4.0206 4.1480 1.6459 1.4216 1.8826 3.9407 3.3227 1.5144 2.3542 1.3637 1.3328 2.9132 5.2587 2.3566 1.9672 3.3011 1.9369 1.5910 1.0964 1.1373 1.3472 1.4837 1.3642 2.0949 1.7475 1.3381 7.9826 1.1176 2.3850 2.2400 1.1332 3.1316 6.7755 2.6384 5.3683 12.4123 1.0625 1.0615 1.1010 1.0996 1.0864 1.0896 1.0945 1.0982 1.0810 1.0641 0.0061 0.0083 0.0189 0.0330 0.0500 0.0991 0.1329 0.1503 0.1557 0.3374 0.2581 0.7102 0.3632 0.4296 0.5089 1.0220 0.5375 0.2355 0.7688 1.1690 1.1059 1.2785 0.5402 0.4849 0.6860 1.4811 1.3157 0.6500 1.0742 0.7486 0.7655 1.7163 3.1411 1.4766 1.2950 2.3013 1.4697 1.2754 0.8982 0.9699 1.2280 1.4068 1.4007 2.1579 1.8527 1.4654 9.1289 1.3698 2.9340 2.7835 1.4668 4.2676 9.9947 4.0028 8.4873 35.4669 5.6119 5.6381 6.0627 6.1374 6.2711 6.3873 6.4542 6.5513 7.0643 7.8380 2.7281 3.4499 4.1017 2.0942 0.6300 1.3530 7.2617 2.2096 4.3622 4.2108 1.7303 3.2235 11.5985 9.1268 10.3907 2.2440 4.1890 113.5442 31.0608 24.2465 38.6470 6.5863 21.5805 149.4695 32.0404 9.7772 9.3056 0.9647 5.4652 1.8814 0.0489 9.1397 227.4303 9.7596 4.8398 139.4633 65.6905 121.1994 0.2563 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