Gaussian 09 GINC-KIMIK2027 CBGUSER 000081548 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.15519999999992 1 1 AuxInfo=1/0/N:14,16,13,15,11,12,9,10,7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:25NNNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s2;s2;s1;s3s5;s4s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27957.inp" -scrdir="/scratch/" chk=000081548.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081548 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 R27 R28 1 1 1 2 2 3 3 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 2 3 6 4 5 7 17 8 7 9 8 10 11 12 13 18 15 19 14 20 16 21 14 22 23 16 24 25 1.4237 1.4102 1.3463 1.3479 1.3899 1.4092 1.0058 1.3834 1.4353 1.3704 1.5313 1.3851 1.3734 1.407 1.3964 1.0821 1.4086 1.0804 1.4031 1.0837 1.4119 1.0822 1.4173 1.0875 1.0878 1.432 1.0904 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 2 2 3 1 1 4 1 1 7 2 2 2 7 1 1 8 3 3 5 4 4 6 5 5 13 6 6 15 7 7 14 8 8 16 9 9 14 11 11 13 10 10 16 12 12 15 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 6 6 4 5 5 7 17 17 8 7 9 9 8 10 10 5 11 11 6 12 12 13 18 18 15 19 19 14 20 20 16 21 21 14 22 22 13 23 23 16 24 24 15 25 25 108.7442 106.9674 144.2787 115.6163 109.3712 135.0053 105.736 125.2728 128.004 102.7219 105.5741 130.0629 124.3624 103.9109 130.6252 125.4639 110.5504 129.7836 119.6192 110.781 129.6583 119.5606 115.3655 123.0145 121.6198 111.8499 125.0035 123.1466 117.2419 121.939 120.819 114.0728 123.5587 122.3685 121.5447 119.4589 118.996 121.8563 119.2275 118.916 124.5754 117.9282 117.4965 124.4775 117.9445 117.5781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 6 6 2 2 6 6 2 2 3 3 1 5 1 1 4 4 1 1 17 17 2 2 2 2 9 9 2 2 7 7 1 1 10 10 1 1 8 8 3 3 5 5 4 4 6 6 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 10 10 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 2 2 2 2 3 3 3 3 6 6 6 6 4 4 5 5 5 5 7 7 7 7 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 4 5 4 5 7 17 7 17 8 10 8 10 8 8 7 9 7 9 5 11 5 11 6 12 3 11 3 11 13 18 13 18 4 12 4 12 15 19 15 19 14 20 14 20 16 21 16 21 14 22 14 22 16 24 16 24 13 23 13 23 15 25 15 25 11 23 11 23 12 25 12 25 179.7036 0.5342 0.548 -178.6214 -1.3013 -170.6715 177.3153 7.9451 -0.395 179.6333 -179.0253 1.003 -0.407 178.4847 0.4524 -179.8176 -178.4883 1.2417 1.615 179.0707 170.5968 -11.9475 0.1311 -179.7649 -1.2995 -179.0506 178.9508 1.1997 179.7722 -0.0488 -0.5429 179.6362 0.1794 -179.9127 -179.8469 0.0609 179.9136 -0.041 -0.0528 179.9927 -178.3511 1.7133 -1.0917 178.9727 179.8581 -0.0913 -0.0301 -179.9794 -0.1246 -179.9184 179.6991 -0.0946 0.0228 -179.98 179.9783 -0.0245 0.4738 -179.6996 -179.5898 0.2367 0.003 -179.9804 179.953 -0.0304 0.1576 -179.6695 179.9522 0.1252 0.0014 179.9849 -179.9958 -0.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 6000 LenP2D= 20669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.29D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00501 0.01328 0.01428 0.01530 0.01647 0.01760 0.01787 0.01809 0.01846 0.01856 0.01915 0.01946 0.01962 0.01975 0.02028 0.02050 0.02061 0.02144 0.02260 0.02297 0.02326 0.02982 0.15041 0.15912 0.15992 0.16000 0.16000 0.16001 0.16003 0.16039 0.16524 0.21613 0.22034 0.22259 0.22658 0.23850 0.24403 0.24748 0.25127 0.25403 0.26413 0.33367 0.34775 0.34802 0.35070 0.35101 0.35248 0.35609 0.35741 0.35874 0.36309 0.38355 0.39638 0.40440 0.41460 0.42130 0.42642 0.43010 0.44199 0.44532 0.45378 0.46353 0.46759 0.47688 0.48957 0.49826 0.51826 0.52032 0.59655 RFO step: Lambda=-1.72572407D-06. 1 2 3 0.00068134 0.00000143 0.00000000 0.00000220 0.00000190 0.00000190 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 R27 R28 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 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.66963 2.61381 2.61473 2.54422 2.65895 2.66452 1.92612 2.64753 2.70419 2.65595 2.74799 2.66851 2.65942 2.68279 2.66182 2.06419 2.65393 2.06534 2.66688 2.06526 2.64714 2.06476 2.69502 2.06595 2.06736 2.71295 2.06748 2.06669 1.89672 1.88333 2.50279 1.97431 1.89605 2.41277 1.88418 2.11378 2.27229 1.80582 1.85437 2.28553 2.14328 1.80548 2.33484 2.14286 1.89325 2.28210 2.10781 1.95583 2.23560 2.09175 2.02775 2.11997 2.13547 2.02222 2.14406 2.11690 2.03559 2.13183 2.11576 2.04807 2.10005 2.13507 2.11887 2.08256 2.08176 2.13307 2.07307 2.07704 2.13357 2.07565 2.07397 2.12790 2.08453 2.07075 -3.12170 0.01031 -0.00130 3.13072 -0.01819 -3.00428 -3.12597 0.17113 0.00344 -3.13646 3.11137 -0.02854 -0.00160 -3.12956 0.00161 3.14011 3.12998 -0.01471 0.01924 -3.13010 2.98636 -0.16298 0.00388 -3.14122 -0.01272 3.13570 3.13165 -0.00311 -3.13560 0.00612 0.00245 -3.13901 -0.00467 3.14011 3.13547 -0.00293 -3.14122 0.00315 0.00233 -3.13649 -3.13184 0.00664 0.00120 3.13968 -3.13660 0.00523 0.00123 -3.14012 -0.00008 -3.14097 3.14138 0.00048 -0.00021 -3.14029 3.13865 -0.00143 0.00113 3.14114 -3.13738 0.00262 0.00081 -3.14129 -3.14102 0.00006 -0.00174 3.14144 3.13915 -0.00085 -0.00138 3.14072 3.13870 -0.00239 -0.00016 -0.00006 -0.00025 -0.00022 -0.00009 -0.00011 0.00015 -0.00033 0.00020 0.00015 0.00006 0.00002 0.00015 -0.00010 0.00025 0.00009 0.00014 0.00007 0.00023 0.00011 -0.00001 0.00009 0.00004 0.00005 0.00003 -0.00024 0.00003 0.00005 0.00006 0.00005 -0.00011 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00009 -0.00004 0.00006 -0.00002 -0.00005 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00006 0.00021 -0.00016 -0.00001 0.00009 -0.00008 0.00004 0.00002 -0.00006 -0.00004 0.00009 -0.00005 0.00015 0.00006 -0.00021 0.00000 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00010 0.00008 0.00002 0.00004 -0.00007 0.00002 0.00006 0.00003 0.00002 -0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00008 -0.00008 -0.00003 -0.00001 -0.00001 -0.00006 -0.00005 0.00003 0.00002 0.00003 0.00002 0.00010 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00006 -0.00004 -0.00001 0.00007 0.00005 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00005 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00006 0.00031 -0.00014 -0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00018 0.00015 0.00008 0.00005 0.00018 -0.00003 0.00011 -0.00006 0.00003 0.00001 0.00026 -0.00007 0.00006 0.00000 0.00000 -0.00019 0.00006 0.00001 0.00000 -0.00006 0.00007 0.00030 -0.00013 -0.00017 0.00001 0.00019 -0.00025 -0.00038 0.00020 -0.00009 -0.00011 -0.00014 0.00003 0.00011 -0.00010 0.00005 0.00004 0.00027 -0.00014 -0.00013 0.00008 -0.00013 0.00005 -0.00007 0.00011 -0.00003 0.00010 -0.00005 -0.00005 -0.00002 -0.00011 0.00013 0.00003 0.00012 -0.00015 -0.00015 0.00015 0.00000 0.00000 0.00018 -0.00018 0.00010 0.00020 -0.00031 0.00101 0.00061 0.00085 0.00046 -0.00087 -0.00054 -0.00061 -0.00029 0.00043 0.00008 0.00018 -0.00017 -0.00174 -0.00118 -0.00012 -0.00012 -0.00067 -0.00067 0.00079 0.00034 0.00048 0.00003 0.00202 0.00121 -0.00041 -0.00001 -0.00041 -0.00001 0.00011 0.00000 0.00011 0.00000 -0.00155 -0.00081 -0.00125 -0.00051 0.00074 0.00034 0.00033 -0.00007 0.00037 0.00024 -0.00013 -0.00026 0.00118 0.00067 0.00031 -0.00020 -0.00007 -0.00004 0.00005 0.00007 0.00002 -0.00015 0.00041 0.00025 0.00017 -0.00004 0.00030 0.00009 0.00002 -0.00035 0.00054 0.00017 -0.00008 0.00014 -0.00010 0.00011 -0.00020 0.00017 -0.00003 0.00033 -0.00046 -0.00021 -0.00007 -0.00001 -0.00024 -0.00017 0.00019 -0.00017 0.00025 0.00019 -0.00006 -0.00009 0.00010 -0.00017 0.00011 0.00018 0.00017 0.00012 0.00025 0.00020 -0.00026 0.00018 0.00013 0.00008 0.00002 -0.00028 0.00002 0.00009 -0.00007 0.00026 -0.00031 -0.00042 0.00036 0.00003 0.00000 0.00011 0.00026 0.00051 -0.00035 0.00017 0.00018 0.00008 -0.00004 -0.00004 0.00005 -0.00001 -0.00003 -0.00044 0.00049 -0.00005 -0.00014 0.00040 -0.00026 0.00001 0.00009 -0.00010 -0.00017 0.00027 -0.00010 0.00013 0.00036 -0.00049 -0.00004 -0.00001 0.00005 0.00021 -0.00009 -0.00012 -0.00006 0.00016 -0.00010 0.00002 -0.00016 0.00013 0.00295 0.00078 -0.00094 -0.00311 -0.00072 -0.00294 0.00547 0.00325 0.00159 -0.00053 -0.00458 -0.00670 -0.00022 0.00286 -0.00052 -0.00105 -0.00351 -0.00404 0.00040 0.00091 0.00287 0.00338 0.00127 0.00111 0.00008 -0.00037 0.00056 0.00010 0.00028 0.00039 -0.00033 -0.00022 -0.00182 -0.00168 0.00000 0.00014 0.00196 0.00168 -0.00049 -0.00077 -0.00035 -0.00022 0.00022 0.00035 0.00046 0.00016 0.00029 -0.00001 0.00025 0.00002 0.00013 -0.00010 0.00043 0.00008 0.00070 0.00035 -0.00030 -0.00015 -0.00044 -0.00028 -0.00036 -0.00041 -0.00005 -0.00009 0.00007 -0.00009 0.00030 0.00014 -0.00001 0.00004 0.00034 0.00039 -0.00040 0.00010 -0.00021 -0.00003 -0.00019 -0.00019 0.00017 -0.00015 0.00027 0.00015 0.00011 0.00006 0.00018 -0.00011 0.00029 0.00015 0.00028 0.00006 0.00028 0.00021 -0.00001 0.00010 0.00019 0.00008 0.00003 -0.00046 0.00008 0.00011 -0.00007 0.00019 -0.00026 -0.00012 0.00023 -0.00015 0.00002 0.00029 0.00001 0.00013 -0.00015 0.00008 0.00007 -0.00006 -0.00001 0.00007 -0.00005 0.00004 0.00001 -0.00017 0.00035 -0.00018 -0.00006 0.00027 -0.00021 -0.00006 0.00020 -0.00013 -0.00007 0.00022 -0.00015 0.00011 0.00025 -0.00036 -0.00001 0.00011 -0.00010 0.00006 0.00005 -0.00012 -0.00006 0.00034 -0.00028 0.00013 0.00005 -0.00017 0.00396 0.00139 -0.00009 -0.00265 -0.00158 -0.00348 0.00486 0.00296 0.00201 -0.00046 -0.00440 -0.00687 -0.00196 0.00168 -0.00064 -0.00117 -0.00418 -0.00471 0.00119 0.00125 0.00335 0.00342 0.00329 0.00232 -0.00033 -0.00039 0.00015 0.00009 0.00039 0.00039 -0.00022 -0.00022 -0.00337 -0.00250 -0.00125 -0.00037 0.00270 0.00202 -0.00016 -0.00084 0.00002 0.00002 0.00009 0.00009 0.00164 0.00083 0.00061 -0.00021 0.00018 -0.00002 0.00018 -0.00003 0.00044 -0.00007 0.00111 0.00060 -0.00013 -0.00019 -0.00013 -0.00019 -0.00034 -0.00075 0.00049 0.00008 -0.00001 0.00005 0.00019 0.00025 -0.00020 0.00021 0.00031 0.00072 2.66923 2.61391 2.61452 2.54420 2.65876 2.66433 1.92628 2.64739 2.70447 2.65610 2.74810 2.66857 2.65959 2.68268 2.66212 2.06434 2.65421 2.06540 2.66717 2.06547 2.64713 2.06486 2.69521 2.06604 2.06739 2.71248 2.06757 2.06680 1.89665 1.88352 2.50253 1.97420 1.89628 2.41262 1.88420 2.11407 2.27230 1.80595 1.85422 2.28562 2.14334 1.80542 2.33483 2.14293 1.89320 2.28214 2.10782 1.95566 2.23595 2.09157 2.02769 2.12023 2.13526 2.02215 2.14426 2.11677 2.03552 2.13206 2.11561 2.04818 2.10030 2.13471 2.11886 2.08267 2.08166 2.13313 2.07312 2.07693 2.13350 2.07599 2.07369 2.12803 2.08458 2.07058 -3.11775 0.01170 -0.00138 3.12807 -0.01978 -3.00776 -3.12111 0.17409 0.00546 -3.13692 3.10697 -0.03541 -0.00356 -3.12788 0.00097 3.13894 3.12580 -0.01942 0.02043 -3.12885 2.98971 -0.15957 0.00718 -3.13890 -0.01306 3.13531 3.13180 -0.00302 -3.13522 0.00651 0.00223 -3.13922 -0.00804 3.13762 3.13422 -0.00330 -3.13852 0.00517 0.00217 -3.13733 -3.13183 0.00666 0.00128 3.13978 -3.13496 0.00605 0.00184 -3.14033 0.00010 -3.14100 3.14156 0.00046 0.00023 -3.14036 3.13976 -0.00083 0.00101 3.14095 -3.13752 0.00243 0.00047 3.14114 -3.14053 0.00014 -0.00175 3.14149 3.13935 -0.00060 -0.00159 3.14092 3.13901 -0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000081 0.004569 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.548036e-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 R27 R28 1 1 1 2 2 3 3 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 2 3 6 4 5 7 17 8 7 9 8 10 11 12 13 18 15 19 14 20 16 21 14 22 23 16 24 25 1.4127 1.3832 1.3837 1.3463 1.4071 1.41 1.0193 1.401 1.431 1.4055 1.4542 1.4121 1.4073 1.4197 1.4086 1.0923 1.4044 1.0929 1.4113 1.0929 1.4008 1.0926 1.4261 1.0933 1.094 1.4356 1.0941 1.0936 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0|-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 A44 A45 A46 2 2 3 1 1 4 1 1 7 2 2 2 7 1 1 8 3 3 5 4 4 6 5 5 13 6 6 15 7 7 14 8 8 16 9 9 14 11 11 13 10 10 16 12 12 15 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 6 6 4 5 5 7 17 17 8 7 9 9 8 10 10 5 11 11 6 12 12 13 18 18 15 19 19 14 20 20 16 21 21 14 22 22 13 23 23 16 24 24 15 25 25 108.6743 107.907 143.3992 113.1197 108.6356 138.2413 107.9555 121.1104 130.1929 103.4658 106.2476 130.9514 122.8007 103.4461 133.7767 122.7771 108.4752 130.7546 120.7688 112.0607 128.0906 119.8484 116.1815 121.4651 122.3534 115.8645 122.8456 121.2897 116.6305 122.145 121.2242 117.3458 120.3239 122.3303 121.4023 119.3219 119.2758 122.216 118.7781 119.0059 122.2443 118.9259 118.8298 121.9197 119.4349 118.6454 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 6 6 2 2 6 6 2 2 3 3 1 5 1 1 4 4 1 1 17 17 2 2 2 2 9 9 2 2 7 7 1 1 10 10 1 1 8 8 3 3 5 5 4 4 6 6 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 10 10 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 2 2 2 2 3 3 3 3 6 6 6 6 4 4 5 5 5 5 7 7 7 7 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 4 5 4 5 7 17 7 17 8 10 8 10 8 8 7 9 7 9 5 11 5 11 6 12 3 11 3 11 13 18 13 18 4 12 4 12 15 19 15 19 14 20 14 20 16 21 16 21 14 22 14 22 16 24 16 24 13 23 13 23 15 25 15 25 11 23 11 23 12 25 12 -178.8604 0.5908 -0.0743 179.3769 -1.0423 -172.1326 -179.1047 9.8049 0.1972 -179.706 178.2682 -1.635 -0.0916 -179.3108 0.0922 179.915 179.3345 -0.8428 1.1024 -179.3416 171.1058 -9.3382 0.2226 -179.9788 -0.7291 179.6623 179.4302 -0.1784 -179.6569 0.3507 0.1406 -179.8518 -0.2674 179.9153 179.6494 -0.1678 -179.9786 0.1806 0.1334 -179.7074 -179.4414 0.3805 0.0685 179.8905 -179.7141 0.2994 0.0707 -179.9158 -0.0047 -179.9646 179.9877 0.0277 -0.0122 -179.9255 179.8312 -0.0821 0.0649 179.9741 -179.7588 0.1504 0.0466 180.0171 -179.9672 0.0033 -0.0997 179.9912 179.8602 -0.0488 -0.0793 179.9499 179.8341 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 200.15519999999992 AuxInfo=1/0/N:14,16,13,15,11,12,9,10,7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:25NNNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s2;s2;s1;s3s5;s4s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.423670 0.000000 1.410229 2.303455 0.000000 2.345865 1.347929 3.543526 0.000000 2.295905 1.389863 2.337996 2.529489 0.000000 1.346261 2.226637 2.623716 2.400430 3.455463 0.000000 2.247815 2.250134 1.409243 3.591499 1.435331 3.593501 0.000000 2.269067 2.133552 3.675661 1.383411 3.519031 1.531335 4.212018 0.000000 3.640254 2.502326 3.648986 3.226622 1.370426 4.709005 2.481675 4.473196 0.000000 2.481755 3.594010 3.400705 3.721404 4.746113 1.385085 4.628865 2.593192 6.045750 0.000000 3.598975 3.549751 2.519717 4.859248 2.427920 4.943135 1.373362 5.574719 2.888377 5.898335 0.000000 3.591988 3.521072 4.999161 2.525493 4.893598 2.539819 5.616086 1.407033 5.746165 3.030611 6.980832 0.000000 4.573802 3.688617 4.167642 4.583205 2.338308 5.789284 2.779867 5.765346 1.396424 7.051753 2.465057 7.083106 0.000000 4.556796 4.087334 3.733778 5.241598 2.725133 5.883725 2.370452 6.217988 2.455486 6.989912 1.403125 7.607631 1.417260 0.000000 3.631278 4.451686 4.732031 4.156367 5.751209 2.314033 5.864768 2.798431 6.953516 1.408569 7.183205 2.516599 8.089232 8.186969 0.000000 4.047483 4.425496 5.361857 3.708823 5.810868 2.738771 6.260406 2.365171 6.834069 2.514745 7.629480 1.411947 8.103841 8.444799 1.431982 0.000000 2.153719 3.266781 1.005785 4.442606 3.308923 3.086234 2.177841 4.371931 4.578534 3.478964 2.925379 5.598534 4.942224 4.281309 4.881239 5.738447 0.000000 4.200748 2.858857 4.495672 3.122362 2.159876 5.060231 3.471487 4.487915 1.082126 6.440791 3.970497 5.604043 2.169212 3.442697 7.169627 6.831067 5.467745 0.000000 2.884656 4.207911 3.374853 4.591303 5.166469 2.191494 4.743212 3.594124 6.522247 1.080432 5.878770 4.110822 7.373030 7.102242 2.194461 3.499842 3.137228 7.057047 0.000000 4.156770 4.402602 2.853260 5.744093 3.428122 5.456406 2.152970 6.301890 3.971937 6.218412 1.083718 7.691432 3.446781 2.168246 7.576317 8.191784 2.885313 5.054046 6.009071 0.000000 4.467561 4.114229 5.874158 2.892757 5.411133 3.551254 6.322946 2.198686 6.055947 4.112193 7.657527 1.082163 7.439550 8.131364 3.498220 2.191048 6.550521 5.720151 5.192142 8.450286 0.000000 5.611235 4.621797 5.254778 5.358954 3.334217 6.784678 3.866598 6.623956 2.150882 8.078057 3.435302 7.883809 1.087481 2.164596 9.064181 8.984715 6.023998 2.498713 8.437955 4.325523 8.132786 0.000000 5.587798 5.174142 4.652276 6.324673 3.812468 6.925629 3.358424 7.303572 3.426150 7.984661 2.154679 8.694773 2.163994 1.087809 9.216724 9.517135 5.066609 4.324612 8.023728 2.489572 9.215857 2.470401 0.000000 4.577618 5.502897 5.544964 5.246780 6.769890 3.314555 6.768393 3.886059 8.003611 2.147530 8.045745 3.467077 9.102882 9.121048 1.090435 2.163672 5.539362 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0.00818 0.17122 0.21738 1.17437 0.81410 0.75881 0.54737 0.89502 0.97378 0.75007 0.02676 0.12860 0.20443 1.17440 0.81414 0.76044 0.53345 0.93537 0.93390 0.74242 0.03583 0.02532 0.22053 1.17443 0.81412 0.76329 0.53851 0.96036 0.91149 0.72848 0.11730 -0.03134 0.21352 1.17445 0.81414 0.76378 0.53755 0.93858 0.92706 0.72264 0.04748 0.01308 0.21639 1.17444 0.81415 0.76152 0.54110 0.95912 0.90125 0.73464 0.12364 -0.04775 0.22395 0.47677 0.14942 0.50912 0.18957 0.51221 0.20812 0.51269 0.21329 0.50869 0.19517 0.51239 0.21740 0.51251 0.21766 0.51258 0.22520 0.51206 0.22279 0.4079 3.8537 0.2721 3.8848 -33.2990 -64.7055 -94.8855 0.4135 0.0518 0.7203 30.9977 -0.4088 -30.5888 0.4135 0.0518 0.7203 -2.3023 30.8290 -0.4955 4.7458 -6.6834 1.0804 0.0333 -1.8264 1.9992 0.5489 -2778.0039 -632.4085 -98.5227 4.1676 -2.5951 9.8946 4.6099 0.1657 -0.2768 -609.2154 -774.0843 -166.0028 -0.1783 0.8808 2.7174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.15519999999992 AuxInfo=1/0/N:14,16,13,15,11,12,9,10,7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:25NNNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s2;s2;s1;s3s5;s4s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.412705 0.000000 1.383166 2.271604 0.000000 2.302613 1.346345 3.489852 0.000000 2.290396 1.407058 2.305355 2.572686 0.000000 1.383656 2.261034 2.626885 2.368088 3.500814 0.000000 2.259138 2.270304 1.410002 3.613996 1.430998 3.642752 0.000000 2.228195 2.157307 3.610195 1.401015 3.563467 1.454171 4.226841 0.000000 3.672484 2.558794 3.648158 3.336648 1.405467 4.796716 2.490406 4.585788 0.000000 2.571412 3.660584 3.476613 3.703108 4.829971 1.412116 4.729476 2.516358 6.167905 0.000000 3.641937 3.609569 2.561131 4.930010 2.467534 5.021129 1.407303 5.628644 2.912441 6.024637 0.000000 3.578280 3.549445 4.955633 2.536207 4.945768 2.486979 5.644807 1.419672 5.865448 2.925567 7.047762 0.000000 4.617289 3.756508 4.188409 4.698618 2.388804 5.884059 2.802823 5.876561 1.408577 7.185384 2.484241 7.204444 0.000000 4.599615 4.151906 3.767065 5.336132 2.772124 5.969659 2.398455 6.299737 2.472114 7.120406 1.411254 7.701114 1.426142 0.000000 3.743371 4.560724 4.813255 4.199442 5.871424 2.386777 5.984304 2.812327 7.119460 1.404399 7.326855 2.479895 8.259585 8.342924 0.000000 4.131179 4.519202 5.413295 3.752051 5.920044 2.786949 6.363143 2.409308 6.994272 2.486920 7.763075 1.400805 8.268973 8.593523 1.435629 0.000000 2.099737 3.232057 1.019258 4.366358 3.300478 3.024472 2.209517 4.251110 4.606175 3.478814 3.003976 5.491799 5.000871 4.357510 4.879881 5.717541 0.000000 4.224252 2.900814 4.487539 3.235805 2.184310 5.139644 3.481861 4.612105 1.092321 6.549397 4.004686 5.734049 2.196362 3.473678 7.329747 6.987815 5.484127 0.000000 2.963284 4.267045 3.455572 4.573160 5.240493 2.205159 4.835317 3.518424 6.633259 1.092933 5.991981 4.018391 7.494591 7.220079 2.182018 3.480127 3.139828 7.157547 0.000000 4.202739 4.462977 2.912774 5.807458 3.470837 5.528402 2.193526 6.340344 4.005242 6.340723 1.092887 7.743267 3.475868 2.187488 7.707596 8.313832 2.986540 5.097520 6.118206 0.000000 4.412404 4.079328 5.792738 2.840108 5.404146 3.481785 6.303226 2.185320 6.111360 4.018172 7.679063 1.092623 7.502840 8.173531 3.481077 2.189328 6.422508 5.783128 5.111011 8.463825 0.000000 5.658709 4.692970 5.280846 5.487224 3.387966 6.884840 3.895650 6.750726 2.165077 8.215598 3.460231 8.021827 1.093256 2.180360 9.241573 9.158840 6.090388 2.528689 8.564209 4.360698 8.212622 0.000000 5.635681 5.244580 4.695883 6.427165 3.865860 7.014724 3.393077 7.389552 3.449715 8.118678 2.162177 8.793263 2.178026 1.094000 9.373984 9.669113 5.157233 4.364524 8.144369 2.504586 9.265672 2.491241 0.000000 4.689355 5.610953 5.628764 5.293354 6.886824 3.386076 6.883663 3.905796 8.166774 2.157698 8.181371 3.452871 9.268205 9.269575 1.094065 2.184672 5.538638 8.410655 2.501318 8.464962 4.365568 10.270017 10.274812 0.000000 5.223560 5.553002 6.505532 4.675469 6.959287 3.879885 7.449825 3.407308 7.977961 3.457160 8.851762 2.159644 9.283580 9.658960 2.182301 1.093647 6.786955 7.891101 4.357679 9.407355 2.522765 10.141718 10.739130 2.487479 0.000000 1.8418586 0.3229176 0.2747536 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5973 LenP2D= 20555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.36D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -680.025956349446 -677.862613904505 2.163342444941 -679.581769357918 -1.719155453413 -680.425540569004 -0.843771211086 -680.409736460412 0.015804108592 -680.431102241184 -0.021365780773 -680.466450612265 -0.035348371081 -680.466507766083 -0.000057153818 -680.466742177113 -0.000234411029 -680.466745353541 -0.000003176428 -680.466735456543 0.000009896998 -680.466735140731 0.000000315811 -680.466735573308 -0.000000432576 -680.466735632140 -0.000000058832 -680.466735684311 -0.000000052171 -680.466735685362 -0.000000001051 -680.466735685513 -0.000000000151 -680.466735685537 -0.000000000025 -680.466735685535 0.000000000002 -680.466735686 19 6.776850987693e+02 -3.569590640167e+03 1.209066108006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60485582e-01 1.51615903e+00 1.07059346e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.028776845 -0.003893458 0.001806540 0.007851784 -0.004309351 0.000145409 -0.005476015 -0.037862049 -0.001889637 0.003195341 0.013175515 -0.000243202 -0.020125634 0.025402780 0.000692404 -0.008566581 -0.029181503 -0.000293762 -0.012772754 -0.009242441 -0.003310928 0.001884320 0.032128725 -0.000141138 0.013686563 -0.013906883 -0.000106059 -0.021795990 -0.015988455 0.000145116 0.018869520 0.011887622 0.001097812 -0.006846976 0.022777774 -0.000031435 0.012447746 0.000155996 0.000178653 0.004997278 -0.003818519 0.000114681 -0.006946813 0.006845300 0.000115330 -0.000929535 -0.006652188 0.000009065 -0.009088615 0.011330946 0.001938432 -0.003350929 -0.006163539 -0.000141458 0.000679999 0.007529432 -0.000145133 0.002654732 0.006474801 0.000007687 0.000488412 -0.006663878 -0.000034293 0.003043627 -0.002727425 0.000024672 0.003792574 0.001481398 -0.000021870 -0.003293793 0.001039799 0.000042542 -0.003175106 0.000179603 0.000040574 0.037862049 0.010850255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -680.480132659087 -680.480200348243 -0.000067689156 -680.480198246298 0.000002101945 -680.480200746045 -0.000002499747 -680.480200829706 -0.000000083661 -680.480200884720 -0.000000055013 -680.480200886089 -0.000000001369 -680.480200886164 -0.000000000075 -680.480200886215 -0.000000000051 -680.480200886184 0.000000000030 -680.480200886 10 6.773247882008e+02 -3.556111994163e+03 1.202550214274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V V V V V V V -14.315300 -14.312156 -14.267290 -14.211548 -10.134550 -10.132031 -10.127685 -10.109142 -10.072066 -10.070475 -10.070326 -10.061603 -10.060266 -10.059867 -10.056743 -10.053806 -1.246808 -1.118561 -1.014781 -0.970552 -0.939519 -0.903365 -0.852135 -0.843620 -0.834275 -0.777527 -0.770887 -0.760034 -0.713063 -0.706983 -0.672611 -0.656367 -0.646882 -0.643451 -0.631586 -0.571016 -0.566831 -0.560889 -0.550874 -0.547023 -0.545204 -0.529328 -0.513017 -0.479265 -0.476689 -0.472141 -0.470101 -0.468129 -0.429936 -0.423722 -0.410512 -0.379632 -0.368979 -0.347092 -0.255059 -0.188472 -0.184221 -0.174810 -0.165747 -0.142939 -0.123452 -0.098541 -0.062520 -0.050821 -0.044742 -0.041657 -0.027348 -0.004460 0.001795 0.005313 0.008717 0.015124 0.021046 0.024864 0.033254 0.049704 0.056998 0.063371 0.081516 0.086455 0.111134 0.114160 0.118214 0.132905 0.139886 0.141860 0.147722 0.165111 0.177843 0.180269 0.181332 0.190839 0.194194 0.202963 0.211241 0.217874 0.220761 0.225919 0.232019 0.240886 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15921 0.83091 0.83761 0.70803 0.98458 0.86991 1.19036 0.07192 0.09150 0.37291 1.15938 0.83070 0.85404 0.72260 1.01338 0.86521 1.13884 0.09852 0.13839 0.37271 1.15906 0.83117 0.82160 0.75841 0.88470 0.97014 1.24932 0.10969 0.15162 0.43435 1.16007 0.82987 0.91380 0.85939 0.84023 1.03542 0.93645 -0.01174 0.18449 0.26457 1.17423 0.81405 0.76397 0.25856 0.79329 0.94310 0.89336 -0.06251 -0.11449 0.20127 1.17426 0.81403 0.76639 0.23622 0.79845 0.94801 0.87144 -0.06746 -0.13341 0.19405 1.17432 0.81402 0.76844 0.32106 0.88318 0.87055 0.84788 -0.10432 -0.06145 0.20328 1.17436 0.81395 0.77429 0.40401 0.90685 0.85573 0.83653 -0.07105 0.05407 0.22881 1.17436 0.81412 0.75597 0.53979 0.90463 0.95467 0.76167 0.04405 0.14473 0.20445 1.17432 0.81418 0.75051 0.52248 0.89535 0.94307 0.79556 0.05079 0.14324 0.23140 1.17433 0.81417 0.75076 0.53745 0.88102 0.96293 0.78899 0.01186 0.16541 0.22261 1.17438 0.81410 0.75776 0.54612 0.89116 0.97219 0.75163 0.02158 0.13579 0.20480 1.17442 0.81416 0.76042 0.54091 0.92985 0.92823 0.74136 0.03969 0.02520 0.22206 1.17445 0.81414 0.76368 0.54391 0.95654 0.90815 0.72370 0.11238 -0.03557 0.21513 1.17445 0.81414 0.76376 0.54036 0.93468 0.92849 0.72376 0.04364 0.02326 0.21605 1.17443 0.81415 0.76128 0.54429 0.95873 0.90353 0.73425 0.11961 -0.03909 0.22138 0.47242 0.15304 0.50526 0.20108 0.50883 0.22685 0.50782 0.21948 0.50589 0.20781 0.50921 0.22207 0.50963 0.22274 0.50984 0.22547 0.50979 0.22181 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 N N N N C C C C C C C C C C C C H H H H H H H H H -0.116930 -0.193776 -0.370051 -0.012557 0.335171 0.398011 0.283035 0.022467 -0.298446 -0.320901 -0.309534 -0.269493 -0.176300 -0.176511 -0.162600 -0.192553 0.374542 0.293663 0.264326 0.272694 0.286304 0.268722 0.267624 0.264697 0.268397 1.00000 2.74352944e-01 1.55175491e+00 9.45767434e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6973 3.9442 0.2404 4.0125 -30.6299 -65.8306 -95.1771 -0.5013 0.1021 0.6933 33.2493 -1.9514 -31.2979 -0.5013 0.1021 0.6933 -0.8040 30.5861 -1.7149 6.9234 -4.4441 -0.9024 -0.4636 -1.6917 1.2360 0.5245 -2812.4348 -627.5037 -99.0583 2.5174 0.9284 12.5116 4.5033 1.6612 -0.2204 -628.2858 -804.1485 -163.5283 -0.1268 1.3913 6.9063 0 -680.4802009 5.157E-9 1.663E-4 24.7200405,-1.4508242,-23.2692163,-0.3726778,0.0759036,0.5154517 C01 [X(C12H9N4)] 0.2653041 1.5127602 0.0821199 @ -0.000108441 -0.000266036 0.000393258 -0.000075970 0.000001406 0.000192509 0.000005883 -0.000233607 -0.000136705 -0.000108075 0.000488209 -0.000324704 -0.000253965 -0.000127119 -0.000041347 0.000212076 0.000171688 -0.000366563 -0.000125348 0.000181424 -0.000006604 0.000238999 -0.000553077 0.000156871 -0.000198645 -0.000071088 0.000012889 0.000176292 -0.000118520 0.000029637 -0.000123333 0.000184346 0.000007339 0.000227398 0.000336530 0.000107838 0.000224525 0.000062211 -0.000010971 0.000119221 -0.000158279 0.000019403 -0.000216074 -0.000174819 -0.000008001 0.000071186 0.000210024 0.000027739 -0.000015125 0.000153960 -0.000028598 0.000055287 -0.000108687 0.000002649 -0.000026884 0.000081164 0.000005472 0.000095200 0.000086222 0.000008991 -0.000147979 -0.000060719 -0.000016110 0.000025407 -0.000047409 0.000006539 0.000024930 0.000015994 -0.000014229 -0.000039378 0.000000011 0.000011891 -0.000037187 -0.000053827 -0.000029191 200.15519999999992 AuxInfo=1/0/N:14,16,13,15,11,12,9,10,7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:25NNNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s2;s2;s1;s3s5;s4s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000081548 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.15519999999992 1 1 AuxInfo=1/0/N:14,16,13,15,11,12,9,10,7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:25NNNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s2;s2;s1;s3s5;s4s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13579.inp" -scrdir="/scratch/" chk=000081548-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 000081548 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000531 0.000165 0.167670 0.022685 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.319224e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.7567731286 178 420 178 54 54 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 25 25 25 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 0 200.15519999999992 AuxInfo=1/0/N:14,16,13,15,11,12,9,10,7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:25NNNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s2;s2;s1;s3s5;s4s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.412705 0.000000 1.383166 2.271604 0.000000 2.302613 1.346345 3.489852 0.000000 2.290396 1.407058 2.305355 2.572686 0.000000 1.383656 2.261034 2.626885 2.368088 3.500814 0.000000 2.259138 2.270304 1.410003 3.613997 1.430999 3.642753 0.000000 2.228195 2.157307 3.610195 1.401015 3.563467 1.454171 4.226841 0.000000 3.672484 2.558794 3.648158 3.336648 1.405467 4.796717 2.490407 4.585788 0.000000 2.571412 3.660584 3.476613 3.703108 4.829972 1.412116 4.729476 2.516358 6.167906 0.000000 3.641937 3.609569 2.561131 4.930011 2.467534 5.021129 1.407302 5.628644 2.912441 6.024638 0.000000 3.578280 3.549445 4.955632 2.536206 4.945768 2.486979 5.644807 1.419673 5.865448 2.925567 7.047762 0.000000 4.617290 3.756508 4.188410 4.698618 2.388805 5.884059 2.802823 5.876561 1.408577 7.185384 2.484241 7.204444 0.000000 4.599615 4.151906 3.767066 5.336132 2.772124 5.969660 2.398455 6.299737 2.472114 7.120406 1.411254 7.701114 1.426142 0.000000 3.743371 4.560724 4.813255 4.199442 5.871425 2.386777 5.984305 2.812327 7.119460 1.404399 7.326855 2.479895 8.259586 8.342924 0.000000 4.131179 4.519202 5.413295 3.752051 5.920044 2.786949 6.363143 2.409308 6.994272 2.486919 7.763074 1.400805 8.268973 8.593523 1.435628 0.000000 2.099736 3.232057 1.019257 4.366357 3.300478 3.024472 2.209517 4.251109 4.606175 3.478814 3.003976 5.491799 5.000871 4.357510 4.879881 5.717540 0.000000 4.224253 2.900814 4.487539 3.235806 2.184309 5.139644 3.481861 4.612105 1.092320 6.549398 4.004686 5.734049 2.196361 3.473678 7.329747 6.987815 5.484127 0.000000 2.963283 4.267044 3.455571 4.573160 5.240492 2.205159 4.835317 3.518423 6.633259 1.092933 5.991980 4.018391 7.494590 7.220078 2.182019 3.480127 3.139827 7.157546 0.000000 4.202739 4.462978 2.912775 5.807459 3.470838 5.528402 2.193526 6.340344 4.005242 6.340724 1.092888 7.743267 3.475869 2.187489 7.707596 8.313832 2.986540 5.097520 6.118205 0.000000 4.412404 4.079328 5.792738 2.840107 5.404146 3.481785 6.303226 2.185320 6.111359 4.018171 7.679063 1.092622 7.502840 8.173531 3.481077 2.189328 6.422507 5.783128 5.111011 8.463825 0.000000 5.658709 4.692971 5.280846 5.487224 3.387966 6.884840 3.895650 6.750726 2.165077 8.215599 3.460231 8.021827 1.093256 2.180360 9.241573 9.158840 6.090388 2.528689 8.564209 4.360698 8.212622 0.000000 5.635681 5.244579 4.695884 6.427165 3.865860 7.014724 3.393077 7.389552 3.449715 8.118678 2.162177 8.793263 2.178026 1.094000 9.373984 9.669113 5.157233 4.364524 8.144368 2.504586 9.265671 2.491241 0.000000 4.689354 5.610952 5.628764 5.293353 6.886824 3.386076 6.883664 3.905796 8.166774 2.157698 8.181371 3.452871 9.268205 9.269575 1.094065 2.184672 5.538638 8.410655 2.501318 8.464962 4.365568 10.270017 10.274812 0.000000 5.223560 5.553002 6.505532 4.675469 6.959286 3.879885 7.449826 3.407309 7.977961 3.457159 8.851761 2.159644 9.283580 9.658960 2.182301 1.093648 6.786955 7.891101 4.357679 9.407355 2.522765 10.141718 10.739130 2.487478 0.000000 C12H9N4(1+) 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 0 200.15519999999992 AuxInfo=1/0/N:14,16,13,15,11,12,9,10,7,8,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:25NNNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s2;s2;s1;s3s5;s4s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8418584 0.3229176 0.2747536 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= 6555 NPrTT= 34293 LenC2= 5973 LenP2D= 20555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.36D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -680.053937505819 -677.797068571433 2.256868934386 -679.492158123874 -1.695089552441 -680.414820622037 -0.922662498163 -680.376728425444 0.038092196593 -680.414897570308 -0.038169144864 -680.479801800651 -0.064904230343 -680.479715259785 0.000086540866 -680.480177792735 -0.000462532951 -680.480185407074 -0.000007614339 -680.480197634580 -0.000012227506 -680.480197038775 0.000000595805 -680.480197759009 -0.000000720234 -680.480197814472 -0.000000055462 -680.480197863074 -0.000000048602 -680.480197864247 -0.000000001173 -680.480197864347 -0.000000000099 -680.480197864370 -0.000000000024 -680.480197864363 0.000000000007 -680.480197864 19 6.773248155825e+02 -3.556112010462e+03 1.202550223887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781517. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.58D-15 1.28D-09 XBig12= 1.08D+03 2.16D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.58D-15 1.28D-09 XBig12= 2.62D+02 3.17D+00. 75 vectors produced by pass 2 Test12= 8.58D-15 1.28D-09 XBig12= 1.90D+00 1.47D-01. 75 vectors produced by pass 3 Test12= 8.58D-15 1.28D-09 XBig12= 6.59D-04 3.19D-03. 65 vectors produced by pass 4 Test12= 8.58D-15 1.28D-09 XBig12= 9.68D-08 2.95D-05. 14 vectors produced by pass 5 Test12= 8.58D-15 1.28D-09 XBig12= 5.78D-12 2.85D-07. 2 vectors produced by pass 6 Test12= 8.58D-15 1.28D-09 XBig12= 1.27D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.932 2.695 151.905 0.013 -0.044 56.140 630.101 31.076 402.349 -0.178 -0.952 83.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1275.200S 2017-06-13T08:07:39.000+02:00 -14.31530 -14.31216 -14.26729 -14.21155 -10.13455 -10.13203 -10.12768 -10.10914 -10.07207 -10.07047 -10.07033 -10.06160 -10.06026 -10.05987 -10.05674 -10.05380 -1.24681 -1.11856 -1.01478 -0.97055 -0.93952 -0.90336 -0.85213 -0.84362 -0.83427 -0.77753 -0.77089 -0.76003 -0.71306 -0.70698 -0.67261 -0.65637 -0.64688 -0.64345 -0.63159 -0.57102 -0.56683 -0.56089 -0.55087 -0.54702 -0.54520 -0.52933 -0.51302 -0.47926 -0.47669 -0.47214 -0.47010 -0.46813 -0.42994 -0.42372 -0.41051 -0.37963 -0.36898 -0.34709 -0.25506 -0.18847 -0.18422 -0.17481 -0.16575 -0.14294 -0.12345 -0.09854 -0.06252 -0.05082 -0.04474 -0.04166 -0.02735 -0.00446 0.00180 0.00531 0.00872 0.01512 0.02105 0.02486 0.03325 0.04970 0.05700 0.06337 0.08152 0.08646 0.11113 0.11417 0.11821 0.13292 0.13989 0.14186 0.14772 0.16511 0.17784 0.18027 0.18133 0.19084 0.19419 0.20296 0.21124 0.21788 0.22076 0.22592 0.23202 0.24089 0.24230 0.24717 0.25028 0.26366 0.26578 0.26659 0.27012 0.27229 0.28130 0.29787 0.32052 0.32291 0.32492 0.33012 0.34845 0.37297 0.37708 0.40366 0.43690 0.45067 0.45843 0.46370 0.46753 0.47723 0.48164 0.48504 0.49983 0.51833 0.52154 0.53863 0.54808 0.55760 0.60078 0.65080 0.67376 0.69290 0.75052 0.77417 0.77932 0.77973 0.79649 0.81434 0.83486 0.83758 0.88266 0.90042 0.93625 0.96403 0.97266 1.01153 1.04689 1.05927 1.07079 1.11290 1.12587 1.15088 1.27318 1.30999 1.31814 1.32936 1.34834 1.37197 22.10835 22.11716 22.37323 22.38176 22.41616 22.41997 22.47126 22.47142 22.50101 22.51543 22.60402 22.60844 31.22172 31.29267 31.32502 31.37682 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 N N N N C C C C C C C C C C C C H H H H H H H H H -0.116934 -0.193776 -0.370049 -0.012558 0.335166 0.398021 0.283047 0.022476 -0.298447 -0.320908 -0.309541 -0.269503 -0.176299 -0.176510 -0.162598 -0.192549 0.374542 0.293660 0.264324 0.272693 0.286306 0.268720 0.267623 0.264696 0.268395 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N C C C C C C C C C C C C -0.116934 -0.193776 0.004493 -0.012558 0.335166 0.398021 0.283047 0.022476 -0.004786 -0.056584 -0.036847 0.016803 0.092421 0.091113 0.102098 0.075846 1.00000 2.53927883e-01 1.51482492e+00 8.00372670e-02 3.06931672e+02 2.69482218e+00 1.51904914e+02 1.32076029e-02 -4.40407305e-02 5.61403034e+01 -47.3075 -6.9546 -0.0008 -0.0007 -0.0006 3.7319 8.9114 73.6298 123.4006 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 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 -47.1708 73.6279 123.4003 158.6487 198.3417 242.4134 301.1176 314.0436 338.3517 416.1534 418.3549 436.4212 525.3997 550.2418 551.2074 563.0504 588.0927 610.3399 633.1360 680.6187 720.0150 731.5463 761.4698 765.3729 788.5258 806.1080 858.0351 858.3011 865.8673 916.5553 960.3468 961.2610 1001.1480 1001.8117 1002.9841 1010.0010 1054.4943 1058.5913 1102.0515 1138.5900 1151.4814 1181.3438 1185.8429 1238.2099 1248.3543 1285.5664 1306.8397 1344.8169 1358.7057 1405.0996 1417.2603 1440.0631 1449.3880 1458.0628 1488.4568 1507.4556 1575.8727 1608.3769 1617.3740 1626.6324 3163.3658 3165.9399 3173.9575 3177.7705 3185.3746 3187.6232 3196.5333 3198.6207 3602.7197 1.5809 4.2667 3.9051 5.0119 4.5286 5.5409 4.2419 6.0372 3.9023 5.3872 3.0665 3.3624 4.3216 5.9922 4.1816 7.5880 7.4579 5.5787 7.2907 6.1749 4.7543 4.3668 1.2982 1.2506 6.4385 6.8674 2.9166 1.8028 1.3607 7.3052 1.3566 1.3486 2.1981 1.3412 1.3416 2.2000 5.5469 4.3744 3.6598 1.5532 1.6649 1.2079 1.1778 2.4866 3.0258 1.4792 1.6064 2.8683 2.4061 2.5581 3.6356 2.4839 5.6345 3.8128 3.1446 4.7393 6.6411 6.9932 7.8977 8.2213 1.0881 1.0885 1.0914 1.0917 1.0972 1.0972 1.1001 1.1004 1.0836 0.0021 0.0136 0.0350 0.0743 0.1050 0.1918 0.2266 0.3508 0.2632 0.5497 0.3162 0.3773 0.7029 1.0689 0.7486 1.4173 1.5197 1.2244 1.7219 1.6853 1.4522 1.3769 0.4435 0.4316 2.3587 2.6292 1.2651 0.7825 0.6011 3.6158 0.7371 0.7342 1.2981 0.7931 0.7951 1.3223 3.6341 2.8882 2.6189 1.1864 1.3006 0.9932 0.9758 2.2462 2.7782 1.4404 1.6163 3.0564 2.6171 2.9757 4.3025 3.0349 6.9739 4.7758 4.1048 6.3453 9.7170 10.6586 12.1723 12.8166 6.4155 6.4280 6.4777 6.4956 6.5594 6.5685 6.6227 6.6332 8.2864 104.8334 36.3800 0.0237 0.5736 4.7153 1.0137 7.0890 0.4354 3.8298 0.5624 0.0911 22.3051 1.9269 6.9156 2.0771 0.3185 0.2085 0.5766 0.8224 0.1909 0.2425 10.7020 59.3538 157.7483 14.7507 11.6288 0.7054 0.5291 0.0163 3.0197 1.6534 2.0273 1.6886 0.0276 0.0015 2.4940 4.9498 2.7881 7.4139 5.1817 4.5773 11.3150 3.3667 1.6847 0.9049 11.0434 5.2954 56.7657 0.1756 3.7180 50.9548 17.2223 14.2109 8.1327 11.7922 27.6095 4.3717 24.8896 27.3310 5.9943 1.1685 0.8270 1.0293 1.1696 0.4994 0.4216 1.5003 1.6329 173.3570 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 0.09 -0.01 0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.05 0.03 -0.09 0.96 0.00 0.00 -0.02 0.00 0.00 -0.04 -0.01 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.14 0.00 -0.02 0.23 0.00 0.00 0.14 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.16 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