Gaussian 09 GINC-KIMIK2035 CBGUSER 000242224 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 92.0556 0 1 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:13ONN2CC3C3C3HHHHHH/rB:;s2;s1s2;s2;s5;s3s6;s4;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5959.inp" -scrdir="/scratch/" chk=000242224.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242224 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 2 3 4 4 5 5 6 6 7 4 13 3 4 5 7 8 9 6 10 7 11 12 1.4185 0.9857 1.3668 1.4785 1.4045 1.3586 1.1133 1.1131 1.3908 1.0742 1.4354 1.0699 1.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 1 1 1 2 2 8 2 2 6 5 5 7 3 3 6 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 13 4 5 5 7 2 8 9 8 9 9 6 10 10 7 11 11 6 12 12 111.5034 120.4966 111.4088 127.9485 106.1444 109.5017 110.7649 103.4343 109.9866 110.7221 112.2514 106.1975 123.0142 130.7881 106.0061 127.8432 126.1506 110.2308 122.5297 127.2393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 5 3 3 3 5 5 5 3 3 4 4 2 2 2 2 10 10 5 5 11 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 4 4 4 3 3 4 4 4 4 4 4 5 5 5 5 7 7 6 6 6 6 7 7 7 7 2 8 9 7 7 1 8 9 1 8 9 6 10 6 10 6 12 7 11 7 11 3 12 3 12 64.2574 -57.214 -177.6742 177.0692 1.1239 -101.2871 20.6523 145.2911 73.9243 -164.1363 -39.4975 -1.1003 178.7534 -176.6691 3.1846 -0.7083 179.1455 0.6122 -179.2797 -179.2258 0.8823 0.05 -179.7952 179.9443 0.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1460 LenP2D= 5685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 4.15D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.01224 0.01386 0.01769 0.01888 0.02019 0.04969 0.05952 0.06258 0.07698 0.11820 0.13682 0.14111 0.16001 0.16134 0.17050 0.21088 0.23150 0.23983 0.30703 0.31992 0.32444 0.32712 0.36354 0.36578 0.37308 0.38430 0.39211 0.44435 0.45175 0.49069 0.51079 0.53500 RFO step: Lambda=-1.42539571D-06. 1 2 3 0.00318172 0.00000603 0.00000000 0.00000521 0.00000198 0.00000198 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 2.75138 1.87282 2.64645 2.76186 2.62014 2.57933 2.08807 2.07872 2.64809 2.05544 2.70667 2.05418 2.05705 1.90480 2.06344 1.95694 2.25803 1.81334 1.97948 1.95511 1.82743 1.85714 1.90962 1.93624 1.86389 2.13028 2.28898 1.83575 2.21748 2.22994 1.95476 2.08270 2.24569 1.14431 -0.95836 -3.05815 3.05837 0.01186 -1.58457 0.57269 2.66565 1.44300 -2.68293 -0.58997 -0.01410 3.11998 -3.04727 0.08682 -0.00509 3.12821 0.01005 -3.12514 -3.12309 0.02490 -0.00308 -3.13542 3.13205 -0.00028 -0.00033 0.00022 -0.00024 0.00021 -0.00012 0.00018 0.00008 -0.00011 0.00040 0.00016 -0.00005 0.00022 0.00015 -0.00016 0.00016 -0.00001 -0.00015 0.00015 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00003 -0.00022 0.00019 -0.00009 0.00010 -0.00001 -0.00009 -0.00002 0.00011 -0.00006 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00002 0.00000 0.00005 0.00002 0.00003 -0.00001 -0.00050 0.00016 -0.00035 0.00023 -0.00006 0.00004 0.00003 -0.00040 0.00038 0.00038 0.00018 0.00059 0.00032 -0.00134 0.00014 0.00009 -0.00019 0.00004 0.00043 -0.00020 -0.00014 -0.00018 0.00024 -0.00015 0.00008 -0.00039 0.00032 -0.00030 0.00029 0.00000 0.00010 -0.00011 0.00001 -0.00106 -0.00099 -0.00062 -0.00039 -0.00095 0.00270 0.00260 0.00245 0.00338 0.00328 0.00313 0.00095 0.00089 0.00031 0.00025 0.00059 -0.00011 -0.00054 -0.00006 -0.00046 0.00002 -0.00004 0.00074 -0.00052 0.00025 -0.00042 0.00032 -0.00070 0.00050 -0.00012 0.00018 0.00026 0.00003 0.00046 0.00008 -0.00009 0.00004 0.00010 0.00056 0.00046 -0.00003 -0.00040 0.00048 -0.00039 0.00008 0.00105 0.00004 -0.00042 -0.00040 -0.00010 -0.00081 0.00092 0.00008 0.00028 -0.00036 -0.00043 0.00007 0.00037 -0.00288 -0.00271 -0.00293 0.00080 0.00062 0.00337 0.00325 0.00257 0.00361 0.00349 0.00282 -0.00047 -0.00035 -0.00073 -0.00061 -0.00054 0.00043 0.00012 -0.00039 0.00000 -0.00051 0.00027 -0.00081 0.00079 -0.00029 -0.00092 0.00048 -0.00105 0.00074 -0.00018 0.00022 0.00028 -0.00037 0.00084 0.00046 0.00009 0.00063 0.00042 -0.00079 0.00060 0.00006 -0.00059 0.00052 0.00004 -0.00012 0.00091 -0.00014 -0.00018 -0.00054 -0.00003 -0.00121 0.00124 -0.00022 0.00058 -0.00036 -0.00033 -0.00005 0.00038 -0.00394 -0.00371 -0.00355 0.00040 -0.00033 0.00607 0.00585 0.00502 0.00699 0.00677 0.00595 0.00048 0.00054 -0.00043 -0.00037 0.00005 0.00033 -0.00042 -0.00045 -0.00047 -0.00050 0.00023 -0.00007 0.00027 -0.00004 2.75046 1.87330 2.64540 2.76260 2.61997 2.57955 2.08836 2.07836 2.64893 2.05590 2.70676 2.05481 2.05747 1.90401 2.06404 1.95700 2.25744 1.81386 1.97952 1.95499 1.82834 1.85700 1.90944 1.93570 1.86386 2.12908 2.29021 1.83553 2.21805 2.22958 1.95443 2.08266 2.24607 1.14037 -0.96207 -3.06170 3.05877 0.01154 -1.57850 0.57854 2.67067 1.44999 -2.67616 -0.58402 -0.01362 3.12052 -3.04770 0.08645 -0.00505 3.12854 0.00963 -3.12559 -3.12356 0.02441 -0.00284 -3.13549 3.13232 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000397 0.000119 0.009758 0.003181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.552481e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 2 3 4 4 5 5 6 6 7 4 13 3 4 5 7 8 9 6 10 7 11 12 1.456 0.9911 1.4004 1.4615 1.3865 1.3649 1.105 1.1 1.4013 1.0877 1.4323 1.087 1.0885 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 4 3 3 4 2 1 1 1 2 2 8 2 2 6 5 5 7 3 3 6 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 13 4 5 5 7 2 8 9 8 9 9 6 10 10 7 11 11 6 12 12 109.1369 118.2265 112.1243 129.3754 103.8965 113.4159 112.0194 104.7038 106.4061 109.4131 110.9386 106.7932 122.0562 131.1488 105.1808 127.052 127.7661 111.9994 119.3301 128.6685 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 13 13 13 4 5 3 3 3 5 5 5 3 3 4 4 2 2 2 2 10 10 5 5 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 6 6 6 4 4 4 3 3 4 4 4 4 4 4 5 5 5 5 7 7 6 6 6 6 7 7 7 2 8 9 7 7 1 8 9 1 8 9 6 10 6 10 6 12 7 11 7 11 3 12 3 65.5643 -54.91 -175.2191 175.2318 0.6797 -90.7892 32.8127 152.7303 82.6777 -153.7204 -33.8028 -0.808 178.7619 -174.5955 4.9744 -0.2918 179.2333 0.576 -179.0573 -178.9399 1.4267 -0.1763 -179.6461 179.4535 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:13ONN2CC3C3C3HHHHHH/rB:;s2;s1s2;s2;s5;s3s6;s4;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; 0.000000 2.366072 0.000000 3.284957 1.366813 0.000000 1.418459 1.478520 2.470895 0.000000 3.181639 1.404514 2.289607 2.590888 0.000000 4.285398 2.235368 2.292404 3.681245 1.390824 0.000000 4.295527 2.178693 1.358613 3.587699 2.257410 1.435446 0.000000 2.090774 2.133266 2.586877 1.113341 3.458933 4.335277 3.894330 0.000000 1.996185 2.142373 3.327372 1.113132 2.831473 4.098899 4.286894 1.848557 0.000000 3.306722 2.184179 3.303965 2.911668 1.074206 2.245062 3.316856 3.934098 2.794764 0.000000 5.224786 3.280379 3.317776 4.695113 2.214735 1.069936 2.239928 5.393182 5.016636 2.749183 0.000000 5.240749 3.210694 2.140497 4.556334 3.305072 2.256989 1.077639 4.713061 5.305529 4.344393 2.718747 0.000000 0.985651 2.615571 3.160789 2.002124 3.520408 4.380673 4.168874 2.370469 2.855204 3.846540 5.324893 4.993337 0.000000 6.8027649 1.9779338 1.7067945 -9.92033 -9.90211 -0.98381 -0.94981 -0.76276 -0.71695 -0.63642 -0.55205 -0.53107 -0.49404 -0.46267 -0.42638 -0.41650 -0.38077 -0.37341 -0.35964 -0.29923 -0.25275 -0.23616 -0.22769 -0.22372 -0.03302 0.01962 0.03969 0.09467 0.10428 0.11486 0.12101 0.12664 0.13821 0.16160 0.18857 0.19546 0.21566 0.26821 0.27683 0.29852 0.30723 0.31869 0.33594 0.34970 0.37377 0.38860 0.40236 0.41415 0.45376 0.49343 0.52061 0.55629 0.58316 0.59905 0.61289 0.64069 0.68361 0.74914 0.78794 0.81766 0.83447 0.85887 0.88773 0.99234 1.00284 1.05252 1.08011 1.10577 1.17217 1.22171 1.39265 1.42445 1.62330 22.33433 22.44792 22.51813 22.67032 31.39213 31.49597 41.45984 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 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 -18.77536 -14.07559 -14.02129 -10.00008 -9.93796 -9.92033 -9.90211 -0.98381 -0.94981 -0.76276 -0.71695 -0.63642 -0.55205 -0.53107 -0.49404 -0.46267 -0.42638 -0.41650 -0.38077 -0.37341 -0.35964 -0.29923 -0.25275 -0.23616 -0.22769 -0.22372 -0.03302 0.01962 0.03969 0.09467 0.10428 0.11486 0.12101 0.12664 0.13821 0.16160 0.18857 0.19546 0.21566 0.26821 0.27683 0.29852 0.30723 0.31869 0.33594 0.34970 0.37377 0.38860 0.40236 0.41415 0.45376 0.49343 0.52061 0.55629 0.58316 0.59905 0.61289 0.64069 0.68361 0.74914 0.78794 0.81766 0.83447 0.85887 0.88773 0.99234 1.00284 1.05252 1.08011 1.10577 1.17217 1.22171 1.39265 1.42445 1.62330 22.33433 22.44792 22.51813 22.67032 31.39213 31.49597 41.45984 0.58056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07520 -0.09943 0.03243 -0.00993 0.02923 0.00296 -0.00003 -0.00849 -0.01125 0.02103 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0.00079 0.01341 0.02080 -0.00027 -0.00003 0.00004 0.00233 -0.00035 0.00150 0.00169 0.00125 -0.00668 0.01008 0.01430 0.01447 -0.00547 0.00305 0.02526 0.00339 0.01080 0.02564 0.11947 -0.00795 0.00818 0.14529 0.04284 -0.02152 -0.04516 -0.00209 -0.00927 -0.00660 0.02117 0.06904 0.36154 0.21506 -0.13583 -0.26830 -0.10329 0.00121 -0.66020 -0.08592 -0.76246 0.68968 0.18652 0.01285 -0.50074 -1.43017 -0.76878 0.87916 1.25860 -0.37176 0.04388 -2.36279 0.96993 0.73714 -0.43444 -0.97826 -1.47748 -1.37550 -0.17918 1.99268 0.08535 -1.01828 0.18328 0.47311 -0.06304 -0.49189 0.03331 0.42302 -1.58335 0.34827 -0.12085 -0.28471 2.51582 2.76281 0.18822 0.71507 -2.51825 0.33036 -0.10583 0.04314 -0.03618 0.01896 -0.05784 -0.12374 0.00143 0.00021 -0.00008 -0.00001 -0.00001 -0.00007 -0.00010 -0.00010 0.07516 0.10388 -0.05709 0.01803 -0.11423 0.05236 0.11503 -0.09159 -0.13212 -0.03110 -0.03958 0.02854 0.05356 0.00286 0.14947 0.02434 0.00700 0.00070 0.01051 -0.01666 0.01128 0.15968 0.03369 -0.05712 0.01446 0.00038 0.04952 0.05965 -0.01136 0.01509 -0.03100 -0.03495 0.00390 -0.04934 -0.01196 0.02671 0.03479 -0.03223 0.02176 0.05741 0.04278 0.03835 0.08752 -0.09840 0.02532 -0.13202 -0.02970 -0.04026 -0.04718 0.05639 -0.42078 0.26048 0.07012 -0.05297 0.32756 0.36490 -0.34619 0.07332 0.23220 1.08296 -0.02648 -0.10233 0.24699 -0.07838 -0.21440 0.07423 0.09679 0.51444 0.00660 0.00154 0.00253 0.00172 0.00445 -0.00261 -0.01856 0.00077 -0.00024 -0.00021 0.00134 0.00001 0.00004 -0.00006 0.00189 0.00300 -0.01736 0.00314 -0.05295 0.02834 0.06208 -0.05805 -0.08537 -0.03417 -0.02328 0.02449 0.06528 0.01520 0.10109 0.00434 0.02840 -0.00939 0.00456 -0.05748 0.11107 1.12847 0.21237 -0.11645 -0.10034 0.20489 0.88579 0.66787 -0.17830 0.34160 -0.44536 -0.04928 -0.21126 -0.13197 -0.22261 0.35055 -0.01920 0.10109 -0.06166 0.08286 -0.13617 0.03590 0.14502 -0.17992 0.02854 -0.07780 -0.19219 -0.01795 0.07784 -0.00441 -0.00683 0.31464 -0.19331 0.38041 -0.77349 -1.18477 1.19736 -0.18965 0.40599 -0.68474 -0.50359 0.30776 0.06750 0.08393 -0.26464 0.21933 0.17027 -0.22540 -0.01182 -0.05586 -0.00745 0.00000 0.02001 0.00633 -0.03700 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13230 0.85954 0.94596 0.88223 1.24712 1.19591 1.02005 0.47512 0.42035 0.23774 1.15933 0.83097 0.84844 0.65912 0.99678 0.93658 1.11239 0.09299 0.06165 0.38701 1.15997 0.83017 0.90335 0.80222 0.94148 1.00166 0.90819 0.06186 0.17211 0.27900 1.17445 0.81436 0.76181 0.58705 0.73553 1.01140 0.81993 0.07072 0.24580 0.07385 1.17438 0.81440 0.76684 0.42364 0.87271 0.89488 0.83391 0.03972 0.10372 0.22567 1.17435 0.81428 0.75629 0.49382 0.92245 0.89992 0.82003 0.13713 0.04079 0.25914 1.17439 0.81434 0.77323 0.46273 0.86659 0.92112 0.81680 0.10272 0.12900 0.23616 0.50776 0.25552 0.51057 0.26094 0.51557 0.20908 0.51842 0.22046 0.51637 0.22199 0.48526 0.15641 0.2443 -0.6655 -0.1352 0.7216 -39.9870 -41.1859 -40.1769 -3.5822 2.5896 2.5047 0.4629 -0.7360 0.2730 -3.5822 2.5896 2.5047 36.7398 -1.5141 10.0101 7.2100 17.6147 7.0892 -6.4375 4.2402 2.8478 -3.6878 -669.7679 -195.0283 -92.0798 -45.4624 -18.5864 -11.2670 4.7598 -34.5907 1.8926 -127.9336 -106.3202 -50.2151 8.6474 -2.0484 -5.0982 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:13ONN2CC3C3C3HHHHHH/rB:;s2;s1s2;s2;s5;s3s6;s4;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; 0.000000 2.438679 0.000000 3.264405 1.400439 0.000000 1.455970 1.461515 2.456282 0.000000 3.330705 1.386521 2.312197 2.574798 0.000000 4.391759 2.238037 2.319311 3.672124 1.401308 0.000000 4.302366 2.177707 1.364924 3.559251 2.250857 1.432310 0.000000 2.132399 2.066208 2.526160 1.104962 3.368843 4.255780 3.816272 0.000000 2.035415 2.101136 3.327483 1.100014 2.775529 4.070427 4.261081 1.816511 0.000000 3.512365 2.169418 3.336235 2.899818 1.087692 2.269939 3.325083 3.846379 2.713922 0.000000 5.358595 3.294487 3.365051 4.697869 2.231798 1.087023 2.267204 5.324193 4.991628 2.772505 0.000000 5.210994 3.212730 2.122154 4.521532 3.316260 2.277010 1.088545 4.628090 5.286344 4.373461 2.778199 0.000000 0.991051 2.685873 3.087924 2.011989 3.694734 4.503195 4.154324 2.375262 2.870200 4.093892 5.488511 4.921312 0.000000 6.6937809 1.9452849 1.6844253 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1457 LenP2D= 5668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 4.13D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -340.153509721807 -340.136863998182 0.016645723625 -340.263955587307 -0.127091589124 -340.274062596116 -0.010107008809 -340.278170434034 -0.004107837918 -340.279377594121 -0.001207160087 -340.279445457537 -0.000067863416 -340.279449592983 -0.000004135446 -340.279461942749 -0.000012349766 -340.279461952284 -0.000000009535 -340.279461988170 -0.000000035886 -340.279461997553 -0.000000009382 -340.279462001677 -0.000000004125 -340.279462001746 -0.000000000069 -340.279462001757 -0.000000000011 -340.279462001759 -0.000000000001 -340.279462002 16 3.389143485277e+02 -1.377095689685e+03 4.067776589690e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.61059013e-02 -2.61808369e-01 -5.31954900e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 6 6 6 6 1 1 1 1 1 1 -0.020643774 -0.009673578 0.016352497 0.001317503 -0.019456977 -0.009473332 0.000487551 0.027747253 -0.001130277 0.007452751 -0.001212285 -0.004023585 -0.006333515 0.010992374 -0.004234413 -0.000351669 0.009535560 0.000499214 -0.005502513 -0.016651338 -0.001080433 0.010131708 -0.004262563 -0.002289946 0.005685542 0.008340017 0.001344480 -0.004832547 -0.008275869 -0.001466579 0.009688821 -0.008400530 0.003051512 0.002060857 0.008081387 0.000977902 0.000839282 0.003236549 0.001472960 0.027747253 0.009145659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -340.284277070658 -340.284304356464 -0.000027285805 -340.284302528665 0.000001827798 -340.284304800285 -0.000002271620 -340.284304836721 -0.000000036436 -340.284304848942 -0.000000012221 -340.284304849324 -0.000000000381 -340.284304849356 -0.000000000032 -340.284304849362 -0.000000000006 -340.284304849 9 3.387836418142e+02 -1.373557025567e+03 4.050857923826e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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 -18.776178 -14.076237 -14.024694 -9.996366 -9.944096 -9.924980 -9.907435 -0.974508 -0.938786 -0.769801 -0.719241 -0.635247 -0.552498 -0.526016 -0.494382 -0.460061 -0.420487 -0.411136 -0.380697 -0.371801 -0.359146 -0.302923 -0.249595 -0.244888 -0.232243 -0.225303 -0.038991 0.016296 0.040782 0.096102 0.100203 0.105060 0.120812 0.125837 0.133271 0.160230 0.184112 0.191995 0.214538 0.257435 0.269099 0.298115 0.308822 0.310430 0.333916 0.347762 0.375485 0.391931 0.396885 0.411157 0.460413 0.491741 0.519418 0.551708 0.573807 0.601731 0.609158 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3.387836418142D+02 PT281.500S 2018-01-17T19:28:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C H H H H H H -0.416320 -0.085270 -0.060021 -0.294902 -0.149881 -0.318198 -0.297068 0.236722 0.228497 0.275343 0.261120 0.261640 0.358338 0.00000 -9.92498 -9.90743 -0.97451 -0.93879 -0.76980 -0.71924 -0.63525 -0.55250 -0.52602 -0.49438 -0.46006 -0.42049 -0.41114 -0.38070 -0.37180 -0.35915 -0.30292 -0.24960 -0.24489 -0.23224 -0.22530 -0.03899 0.01630 0.04078 0.09610 0.10020 0.10506 0.12081 0.12584 0.13327 0.16023 0.18411 0.19199 0.21454 0.25743 0.26910 0.29812 0.30882 0.31043 0.33392 0.34776 0.37548 0.39193 0.39689 0.41116 0.46041 0.49174 0.51942 0.55171 0.57381 0.60173 0.60916 0.64207 0.67403 0.74781 0.77884 0.81885 0.83516 0.86497 0.88720 0.97973 0.99228 1.04765 1.08036 1.09801 1.15944 1.21359 1.38459 1.41504 1.62559 22.32868 22.45189 22.51155 22.66270 31.40333 31.47874 41.45595 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 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-0.09521 -0.19127 -0.02501 0.08223 -0.05106 0.00500 0.25807 -0.32651 0.21498 -0.66459 -1.25380 1.15512 0.01751 -0.24071 0.75329 -0.45999 0.36929 0.27339 0.00496 -0.30072 0.16857 0.18134 -0.22902 -0.01081 -0.05053 -0.01176 -0.00107 0.01867 0.00713 -0.03996 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13238 0.85947 0.95012 0.89828 1.21859 1.16952 1.04725 0.46810 0.39318 0.28575 1.15933 0.83096 0.84904 0.65434 0.99546 0.93551 1.11372 0.08349 0.07447 0.38835 1.16008 0.83006 0.91070 0.81916 0.94496 0.96682 0.90628 0.07818 0.16875 0.28154 1.17443 0.81436 0.75956 0.58827 0.73750 1.02058 0.81411 0.07099 0.24000 0.08232 1.17439 0.81440 0.76751 0.42452 0.87165 0.89477 0.82955 0.04048 0.09745 0.22367 1.17436 0.81431 0.75485 0.49799 0.91777 0.89294 0.82203 0.14051 0.03607 0.25617 1.17442 0.81432 0.77527 0.46308 0.86144 0.92429 0.80883 0.09475 0.13238 0.23179 0.51107 0.25152 0.51542 0.25672 0.51014 0.22210 0.51052 0.23513 0.51238 0.23056 0.48457 0.15795 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C H H H H H H -0.422641 -0.084658 -0.066546 -0.302129 -0.138399 -0.306980 -0.280560 0.237408 0.227862 0.267756 0.254352 0.257057 0.357477 0.00000 2.38310554e-01 -2.80673077e-01 -1.73610651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6057 -0.7134 -0.4413 1.0347 -41.0364 -40.2657 -40.5882 -3.4844 2.9803 3.0017 -0.4063 0.3644 0.0419 -3.4844 2.9803 3.0017 40.5629 -1.2759 7.9853 6.8899 16.9492 5.6468 -4.9009 5.1493 1.8918 -4.2502 -692.4561 -192.8447 -92.8446 -42.2662 -11.9103 -4.9002 0.6864 -28.7877 -4.1693 -126.1297 -111.0990 -49.3606 10.2973 -1.3803 -4.1684 0 -340.2843048 8.68E-9 1.75E-4 -0.3020596,0.2709282,0.0311314,-2.590601,2.2157689,2.2316701 C01 [X(C4H6N2O1)] 0.2383106 -0.2806731 -0.1736107 @ 0.000045613 -0.000158156 -0.000391342 0.000230225 0.000300277 0.000177102 -0.000201323 -0.000307371 -0.000048996 -0.000348434 -0.000328177 0.000235198 -0.000146739 0.000074912 -0.000147082 0.000079037 0.000241393 0.000117562 0.000203408 -0.000155214 -0.000037242 -0.000026066 0.000042050 -0.000073523 0.000007897 0.000111044 0.000047129 -0.000223024 -0.000080936 -0.000088455 0.000200691 -0.000070038 0.000073315 0.000056656 0.000152785 0.000022369 0.000122060 0.000177429 0.000113967 92.0556 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:13ONN2CC3C3C3HHHHHH/rB:;s2;s1s2;s2;s5;s3s6;s4;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000242224 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H6N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0556 0 1 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:13ONN2CC3C3C3HHHHHH/rB:;s2;s1s2;s2;s5;s3s6;s4;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11991.inp" -scrdir="/scratch/" chk=000242224-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242224 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 (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| 0.000384 0.000172 0.006357 0.002456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.084843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 289.4032912445 82 192 82 26 26 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:13ONN2CC3C3C3HHHHHH/rB:;s2;s1s2;s2;s5;s3s6;s4;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; 0.000000 2.438679 0.000000 3.264405 1.400439 0.000000 1.455970 1.461515 2.456282 0.000000 3.330705 1.386521 2.312196 2.574798 0.000000 4.391759 2.238037 2.319311 3.672125 1.401308 0.000000 4.302365 2.177707 1.364924 3.559251 2.250857 1.432311 0.000000 2.132399 2.066208 2.526160 1.104962 3.368842 4.255780 3.816271 0.000000 2.035415 2.101136 3.327483 1.100014 2.775529 4.070428 4.261081 1.816512 0.000000 3.512365 2.169418 3.336234 2.899818 1.087692 2.269938 3.325082 3.846379 2.713922 0.000000 5.358595 3.294488 3.365050 4.697869 2.231799 1.087023 2.267204 5.324193 4.991628 2.772505 0.000000 5.210994 3.212731 2.122154 4.521533 3.316260 2.277011 1.088545 4.628090 5.286345 4.373462 2.778199 0.000000 0.991050 2.685873 3.087924 2.011989 3.694733 4.503196 4.154324 2.375262 2.870200 4.093892 5.488511 4.921313 0.000000 C4H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:13ONN2CC3C3C3HHHHHH/rB:;s2;s1s2;s2;s5;s3s6;s4;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; 6.6937820 1.9452848 1.6844253 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= 1485 NPrTT= 7668 LenC2= 1457 LenP2D= 5668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 4.13D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -340.165496052053 -340.146625844996 0.018870207057 -340.270155734417 -0.123529889421 -340.279871986934 -0.009716252517 -340.283108365929 -0.003236378995 -340.284258375748 -0.001150009819 -340.284320165151 -0.000061789403 -340.284324570596 -0.000004405445 -340.284307125869 0.000017444727 -340.284307136147 -0.000000010278 -340.284307170110 -0.000000033962 -340.284307179818 -0.000000009708 -340.284307183627 -0.000000003809 -340.284307183678 -0.000000000051 -340.284307183705 -0.000000000027 -340.284307183705 0.000000000000 -340.284307184 16 3.387836663398e+02 -1.373557135750e+03 4.050858709822e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 939524096 MDV= 933692323 LenX= 933692323 LenY= 933685158 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6718251. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.47D-15 2.38D-09 XBig12= 1.09D+02 6.59D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.47D-15 2.38D-09 XBig12= 4.43D+01 2.20D+00. 39 vectors produced by pass 2 Test12= 3.47D-15 2.38D-09 XBig12= 2.42D-01 8.18D-02. 39 vectors produced by pass 3 Test12= 3.47D-15 2.38D-09 XBig12= 5.90D-05 9.28D-04. 22 vectors produced by pass 4 Test12= 3.47D-15 2.38D-09 XBig12= 5.68D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 3.47D-15 2.38D-09 XBig12= 6.07D-13 1.54D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 181 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.690 -1.364 59.297 -5.268 1.106 34.699 126.726 -3.108 119.147 -13.210 0.673 52.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT175.200S 2018-01-17T19:29:50.000+01:00 -18.77619 -14.07623 -14.02469 -9.99637 -9.94408 -9.92498 -9.90743 -0.97451 -0.93879 -0.76980 -0.71924 -0.63525 -0.55250 -0.52601 -0.49438 -0.46006 -0.42049 -0.41114 -0.38069 -0.37180 -0.35914 -0.30293 -0.24960 -0.24488 -0.23224 -0.22529 -0.03899 0.01630 0.04078 0.09610 0.10021 0.10506 0.12082 0.12584 0.13328 0.16023 0.18410 0.19199 0.21456 0.25745 0.26912 0.29812 0.30883 0.31041 0.33392 0.34776 0.37549 0.39192 0.39688 0.41114 0.46042 0.49174 0.51941 0.55173 0.57377 0.60175 0.60921 0.64207 0.67403 0.74782 0.77884 0.81886 0.83516 0.86497 0.88719 0.97975 0.99228 1.04765 1.08036 1.09802 1.15945 1.21358 1.38460 1.41503 1.62558 22.32869 22.45189 22.51154 22.66270 31.40334 31.47874 41.45594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C H H H H H H -0.422633 -0.084729 -0.066512 -0.302099 -0.138332 -0.306951 -0.280609 0.237398 0.227854 0.267729 0.254348 0.257057 0.357479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N N C C C C -0.065154 -0.084729 -0.066512 0.163152 0.129397 -0.052603 -0.023552 0.00000 2.16115466e-01 3.05189742e-01 1.60687899e-01 7.16897400e+01 -1.36407634e+00 5.92970286e+01 -5.26765194e+00 1.10599209e+00 3.46987718e+01 -11.2818 -7.4314 0.0005 0.0008 0.0010 7.3504 67.4575 132.4038 320.6495 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 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 67.4127 132.3963 320.6491 395.0864 441.8616 614.0023 640.4610 720.3262 754.4348 828.8377 882.5205 902.9084 913.4674 956.7532 976.6378 1045.2164 1073.2982 1141.4687 1194.9048 1264.2919 1311.3223 1334.7072 1378.2916 1401.1187 1419.7224 1450.6809 1495.4498 3030.0453 3120.7042 3222.4396 3230.6214 3256.0414 3566.3090 3.3099 5.4234 1.8832 2.1502 2.0188 3.0527 5.2953 4.4603 1.2878 1.2827 1.3884 5.5730 3.1855 3.4253 2.1382 1.2940 1.9828 1.4216 1.7515 2.9245 2.1308 1.3923 2.5048 1.4595 2.4714 1.1597 4.0316 1.0615 1.1047 1.0916 1.0969 1.1104 1.0661 0.0089 0.0560 0.1141 0.1977 0.2322 0.6781 1.2798 1.3635 0.4319 0.5192 0.6371 2.6769 1.5661 1.8474 1.2016 0.8329 1.3458 1.0913 1.4734 2.7542 2.1588 1.4613 2.8035 1.6882 2.9349 1.4379 5.3122 5.7422 6.3385 6.6787 6.7450 6.9357 7.9888 8.6909 1.1826 45.2553 48.7782 120.5883 12.1360 2.2667 66.1823 94.2097 9.3494 1.6685 3.8417 61.6073 124.8975 14.9298 19.7489 28.2622 14.0599 14.3713 74.4041 5.9685 0.8220 65.0307 13.8915 6.1689 9.8459 23.5431 41.6063 10.6567 2.4496 1.5538 2.1699 12.6864 8 7 7 6 6 6 6 1 1 1 1 1 1 -0.03 0.25 0.02 0.00 -0.09 -0.03 0.11 -0.05 0.12 0.00 -0.16 -0.01 -0.10 -0.05 -0.14 -0.05 0.03 -0.06 0.08 0.03 0.10 0.03 -0.34 -0.28 0.01 -0.33 0.28 -0.19 -0.08 -0.26 -0.10 0.09 -0.12 0.15 0.08 0.21 -0.10 0.40 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