Gaussian 09 GINC-KIMIK2032 CBGUSER 000221551 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.13379999999995 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:32NNN1N1CCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s1;s2;s7;s8;s3s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31784.inp" -scrdir="/scratch/" chk=000221551.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 000221551 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 R31 1 1 1 2 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 9 6 8 10 13 14 6 15 16 17 18 11 19 20 12 21 22 23 24 25 26 27 28 13 29 30 14 31 32 1.4989 1.4975 1.4924 1.4989 1.4974 1.4924 1.1558 1.1558 1.5457 1.1109 1.1114 1.1111 1.1117 1.5445 1.111 1.1127 1.5446 1.1111 1.1128 1.1027 1.1018 1.1002 1.1024 1.1016 1.1006 1.4511 1.1173 1.1149 1.4511 1.1175 1.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 5 5 7 6 6 8 1 1 1 6 6 15 2 2 2 5 5 17 1 1 1 11 11 19 2 2 2 12 12 21 1 1 1 23 23 24 2 2 2 26 26 27 7 7 7 13 13 29 8 8 8 14 14 31 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 9 8 10 10 6 15 16 15 16 16 5 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 111.7854 110.9184 111.0747 111.6733 111.1851 111.0105 107.8995 113.8031 109.5256 110.1421 109.4477 105.9697 107.7473 113.6515 109.7919 109.8742 109.6033 106.1395 107.357 113.5101 110.3018 110.1424 109.3001 106.1978 107.3778 113.5568 110.1676 110.154 109.1341 106.4067 108.7852 109.4533 114.8821 106.8118 108.426 108.1817 109.0153 109.3465 114.7995 107.0284 108.0835 108.2872 111.2233 109.5496 110.3771 110.4317 110.2197 104.8551 111.1882 109.4905 110.4271 110.4307 110.1992 104.9265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 A57 A58 3 4 3 4 13 14 13 14 11 12 11 12 4 3 4 3 -1 -1 -2 -2 180.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1286 180.1128 180.1 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 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 1 1 1 15 15 15 16 16 16 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 15 16 6 15 16 11 19 20 11 19 20 23 24 25 23 24 25 5 17 18 5 17 18 12 21 22 12 21 22 26 27 28 26 27 28 2 17 18 2 17 18 2 17 18 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 -82.8654 39.6808 158.0718 152.57 -84.8837 33.5073 146.1815 -91.8527 27.1788 -89.3411 32.6246 151.6562 -63.3139 -179.6819 58.4072 171.7197 55.3517 -66.5592 -151.8178 86.1873 -32.5062 83.5849 -38.4099 -157.1034 147.3967 -90.5782 28.6568 -87.9086 34.1165 153.3515 -59.5977 -176.2955 61.7954 175.4323 58.7344 -63.1747 177.8174 -57.8784 58.3858 53.0522 177.3564 -66.3795 -63.0703 61.2339 177.4981 -176.3498 -53.9858 60.9826 59.6075 -178.0285 -63.0601 -56.705 65.659 -179.3726 -177.6118 -55.3128 59.7359 58.2669 -179.4341 -64.3854 -58.2081 64.0909 179.1397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6488 LenP2D= 21244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.92D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00221 0.00238 0.00327 0.00377 0.00435 0.00459 0.00483 0.00539 0.01706 0.01910 0.04056 0.04190 0.04660 0.04822 0.05007 0.05059 0.05233 0.05391 0.05431 0.05496 0.05771 0.05917 0.06355 0.06837 0.06866 0.07087 0.07202 0.07227 0.07705 0.08328 0.08806 0.08967 0.09028 0.09380 0.12488 0.12596 0.12653 0.12829 0.15149 0.15924 0.16000 0.16008 0.16021 0.16026 0.16096 0.16108 0.16303 0.16402 0.17548 0.18319 0.18777 0.19259 0.20393 0.21793 0.22492 0.23122 0.23517 0.24850 0.27464 0.28146 0.28502 0.30437 0.31829 0.31928 0.32108 0.32140 0.32239 0.32361 0.32367 0.32393 0.32469 0.32503 0.32521 0.32528 0.32670 0.32960 0.33010 0.33385 0.33437 0.33488 0.33554 0.33639 0.33674 0.34533 0.36314 0.38213 0.39957 1.17667 1.30609 RFO step: Lambda=-9.49300810D-08. 1 2 0.00116233 0.00000064 0.00000032 0.00000010 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 R29 R30 R31 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.80784 2.79259 2.79310 2.80780 2.79666 2.79730 2.25557 2.25550 2.92197 2.10929 2.08820 2.11291 2.09014 2.94359 2.11021 2.08620 2.94329 2.11118 2.08688 2.08573 2.08735 2.11282 2.08366 2.08528 2.11398 2.78161 2.08875 2.08993 2.78127 2.08862 2.08982 1.98188 1.98229 1.97113 1.97002 1.96637 1.96363 1.93864 1.96918 1.87481 1.89580 1.91642 1.86731 1.96459 1.96604 1.87738 1.89130 1.89494 1.86587 1.93777 1.95757 1.90512 1.90583 1.89077 1.86422 1.93536 1.96752 1.89601 1.90497 1.88868 1.86854 1.91392 1.92616 1.97808 1.87248 1.89040 1.87939 1.92532 1.92590 1.96637 1.86747 1.89066 1.88485 1.96056 1.89810 1.92538 1.91421 1.89664 1.86663 1.95915 1.89652 1.92908 1.91494 1.89360 1.86841 3.12724 3.12907 3.12626 3.12751 -1.40087 0.73264 2.78627 2.59852 -1.55116 0.50247 2.58877 -1.55685 0.50560 -1.40510 0.73245 2.79491 -0.96306 -3.02216 1.15164 3.03102 0.97192 -1.13746 -2.87458 1.26380 -0.78791 1.16085 -0.98396 -3.03567 2.67198 -1.46939 0.59856 -1.36203 0.77979 2.84773 -1.05949 -3.11928 1.05572 2.97263 0.91284 -1.19535 2.95796 -1.13907 0.88152 0.78242 2.96857 -1.29403 -1.25406 0.93209 2.95268 -3.14093 -1.01874 1.02331 0.97499 3.09718 -1.14395 -1.04918 1.07301 3.11506 -3.12767 -1.00656 1.03882 0.97786 3.09896 -1.13884 -1.04983 1.07127 3.11666 -0.00005 0.00003 0.00000 -0.00005 -0.00007 0.00003 0.00004 0.00003 0.00000 0.00002 0.00000 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0.00016 0.00033 0.00026 0.00031 0.00021 0.00027 0.00026 0.00012 0.00018 0.00017 0.00031 0.00016 0.00011 0.00058 0.00043 0.00038 -0.00065 -0.00056 -0.00058 -0.00090 -0.00082 -0.00084 -0.00040 -0.00039 -0.00040 0.00003 0.00003 0.00002 -0.00043 -0.00035 -0.00026 -0.00028 -0.00020 -0.00010 -0.00048 -0.00040 -0.00030 0.00025 0.00025 0.00025 0.00033 0.00033 0.00033 0.00023 0.00023 0.00022 0.00020 0.00022 0.00019 0.00023 0.00025 0.00022 0.00005 0.00007 0.00004 -0.00008 0.00006 0.00004 -0.00003 -0.00016 -0.00006 -0.00002 -0.00003 0.00002 0.00006 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00006 -0.00002 0.00000 0.00005 -0.00002 0.00000 0.00008 -0.00025 -0.00006 -0.00017 -0.00002 0.00002 0.00006 0.00008 -0.00016 0.00002 -0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00013 -0.00012 -0.00003 -0.00006 0.00013 -0.00006 0.00007 -0.00005 0.00014 0.00000 0.00004 -0.00008 -0.00001 -0.00009 0.00003 -0.00007 -0.00003 0.00004 0.00003 0.00001 0.00008 0.00002 0.00010 -0.00010 -0.00007 -0.00005 0.00001 0.00005 0.00000 -0.00001 0.00005 -0.00011 -0.00007 0.00007 0.00009 -0.00001 -0.00001 -0.00006 -0.00016 0.00017 0.00021 -0.00019 0.00032 0.00045 0.00044 0.00057 0.00069 0.00069 -0.00012 -0.00026 -0.00028 -0.00047 -0.00060 -0.00062 -0.00086 -0.00088 -0.00082 -0.00068 -0.00070 -0.00064 -0.00043 -0.00044 -0.00028 -0.00030 -0.00030 -0.00014 -0.00005 -0.00005 -0.00014 -0.00020 -0.00020 -0.00029 -0.00033 -0.00028 -0.00030 -0.00010 -0.00004 -0.00006 -0.00019 -0.00021 -0.00028 -0.00034 -0.00036 -0.00043 -0.00038 -0.00040 -0.00046 -0.00028 -0.00026 -0.00036 -0.00015 -0.00012 -0.00022 -0.00009 -0.00007 -0.00017 0.00055 0.00053 0.00055 0.00051 0.00049 0.00051 0.00067 0.00065 0.00067 -0.00008 0.00009 0.00002 -0.00007 -0.00012 0.00006 0.00003 0.00003 -0.00001 0.00004 0.00000 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00015 -0.00002 -0.00048 0.00000 0.00002 -0.00014 0.00003 -0.00015 0.00009 0.00007 0.00012 0.00002 -0.00004 -0.00008 0.00013 0.00000 -0.00003 -0.00008 -0.00009 0.00012 -0.00006 0.00012 0.00002 0.00005 -0.00006 -0.00006 0.00007 0.00002 -0.00003 0.00003 -0.00016 -0.00002 0.00003 0.00007 0.00006 0.00007 0.00001 0.00003 -0.00009 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00006 -0.00008 -0.00005 0.00006 0.00002 -0.00001 0.00002 -0.00005 0.00023 -0.00016 0.00008 -0.00038 -0.00011 -0.00008 -0.00002 0.00002 0.00005 0.00011 0.00005 -0.00016 -0.00012 -0.00014 -0.00035 -0.00031 -0.00065 -0.00061 -0.00056 -0.00056 -0.00053 -0.00047 -0.00012 -0.00028 -0.00017 0.00028 0.00012 0.00024 -0.00070 -0.00061 -0.00072 -0.00111 -0.00102 -0.00113 -0.00073 -0.00067 -0.00070 -0.00007 -0.00001 -0.00004 -0.00062 -0.00056 -0.00053 -0.00062 -0.00056 -0.00053 -0.00086 -0.00079 -0.00076 -0.00003 -0.00001 -0.00011 0.00018 0.00021 0.00011 0.00014 0.00016 0.00006 0.00074 0.00075 0.00074 0.00074 0.00074 0.00073 0.00072 0.00072 0.00071 2.80777 2.79268 2.79312 2.80773 2.79653 2.79737 2.25560 2.25553 2.92196 2.10934 2.08820 2.11294 2.09016 2.94355 2.11019 2.08621 2.94330 2.11119 2.08690 2.08576 2.08735 2.11282 2.08366 2.08529 2.11402 2.78162 2.08875 2.08993 2.78128 2.08861 2.08982 1.98193 1.98214 1.97111 1.96954 1.96637 1.96365 1.93851 1.96920 1.87465 1.89588 1.91649 1.86742 1.96461 1.96601 1.87730 1.89143 1.89493 1.86584 1.93769 1.95748 1.90524 1.90576 1.89089 1.86424 1.93541 1.96746 1.89595 1.90504 1.88871 1.86851 1.91395 1.92600 1.97806 1.87251 1.89046 1.87945 1.92539 1.92591 1.96640 1.86737 1.89063 1.88485 1.96056 1.89809 1.92537 1.91424 1.89671 1.86655 1.95910 1.89658 1.92911 1.91493 1.89362 1.86836 3.12747 3.12891 3.12634 3.12713 -1.40098 0.73256 2.78625 2.59854 -1.55111 0.50258 2.58883 -1.55701 0.50548 -1.40524 0.73211 2.79460 -0.96371 -3.02277 1.15108 3.03046 0.97139 -1.13793 -2.87470 1.26352 -0.78808 1.16114 -0.98383 -3.03543 2.67128 -1.47000 0.59784 -1.36314 0.77876 2.84660 -1.06022 -3.11994 1.05502 2.97256 0.91283 -1.19538 2.95734 -1.13964 0.88099 0.78179 2.96800 -1.29456 -1.25492 0.93129 2.95191 -3.14097 -1.01875 1.02320 0.97517 3.09739 -1.14385 -1.04905 1.07317 3.11512 -3.12692 -1.00582 1.03956 0.97860 3.09971 -1.13811 -1.04911 1.07200 3.11737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.005484 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.616578e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 9 6 8 10 13 14 6 15 16 17 18 11 19 20 12 21 22 23 24 25 26 27 28 13 29 30 14 31 32 1.4858 1.4778 1.478 1.4858 1.4799 1.4803 1.1936 1.1936 1.5462 1.1162 1.105 1.1181 1.1061 1.5577 1.1167 1.104 1.5575 1.1172 1.1043 1.1037 1.1046 1.1181 1.1026 1.1035 1.1187 1.472 1.1053 1.1059 1.4718 1.1053 1.1059 -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 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 A47 A48 A49 A50 A51 A52 A53 A54 5 5 7 6 6 8 1 1 1 6 6 15 2 2 2 5 5 17 1 1 1 11 11 19 2 2 2 12 12 21 1 1 1 23 23 24 2 2 2 26 26 27 7 7 7 13 13 29 8 8 8 14 14 31 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 9 8 10 10 6 15 16 15 16 16 5 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 113.5532 113.5766 112.9377 112.874 112.6648 112.5079 111.0761 112.8254 107.4186 108.6211 109.8029 106.9887 112.5628 112.646 107.566 108.3636 108.5718 106.9066 111.026 112.1603 109.1556 109.1959 108.3332 106.8121 110.8879 112.7306 108.6331 109.1466 108.2137 107.0594 109.6597 110.3607 113.3354 107.2852 108.3117 107.6813 110.3127 110.3462 112.6648 106.9981 108.3266 107.9937 112.3318 108.753 110.316 109.6763 108.6697 106.9501 112.251 108.6624 110.5283 109.7179 108.4952 107.052 -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|-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 A55 A56 A57 3 4 3 13 14 13 11 12 11 4 3 4 -1 -1 -2 179.1775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2823 179.1214 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 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 1 1 1 15 15 15 16 16 16 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 15 16 6 15 16 11 19 20 11 19 20 23 24 25 23 24 25 5 17 18 5 17 18 12 21 22 12 21 22 26 27 28 26 27 28 2 17 18 2 17 18 2 17 18 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 -80.2638 41.977 159.6413 148.8843 -88.8749 28.7894 148.3259 -89.2011 28.9687 -80.5064 41.9665 160.1364 -55.1791 -173.1571 65.9841 173.6649 55.6869 -65.1719 -164.7011 72.4105 -45.1439 66.512 -56.3765 -173.9309 153.0931 -84.1896 34.2947 -78.0389 44.6785 163.1628 -60.7043 -178.7214 60.4885 170.319 52.3018 -68.4883 169.4789 -65.264 50.5073 44.8292 170.0863 -74.1424 -71.8523 53.4048 169.1761 -179.9622 -58.3696 58.6313 55.8628 177.4555 -65.5437 -60.1138 61.4789 178.4797 -179.2022 -57.6718 59.52 56.0272 177.5575 -65.2507 -60.1509 61.3794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:32NNN1N1CCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s1;s2;s7;s8;s3s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769492 0.000000 4.847860 7.276045 0.000000 8.130376 4.848523 9.654651 0.000000 1.498865 2.459288 5.865236 7.031281 0.000000 2.461651 1.498888 6.043500 5.875779 1.545654 0.000000 1.497519 4.433274 3.479073 8.140618 2.480972 3.160435 0.000000 4.882335 1.497390 7.560927 3.478669 3.752387 2.479241 5.255437 0.000000 1.492438 4.882318 5.567320 9.449832 2.464007 3.745743 2.465207 6.159080 0.000000 4.457363 1.492391 8.502451 5.542951 3.153181 2.467928 5.457222 2.464114 5.286583 0.000000 2.451115 5.489830 2.606863 8.957015 3.720543 4.066137 1.544479 6.137410 3.207798 6.460413 0.000000 5.960751 2.451457 8.499651 2.606885 4.678047 3.726179 6.233388 1.544624 7.139815 3.191101 7.289108 0.000000 3.750264 6.414359 1.155791 9.260819 4.858139 5.096800 2.472579 6.843598 4.487122 7.553677 1.451074 7.878979 0.000000 7.131521 3.750781 9.067274 1.155783 5.961291 4.866970 7.240419 2.472208 8.403524 4.465118 8.155825 1.451105 8.576900 0.000000 2.196549 2.650367 5.921217 6.810247 1.110926 2.192207 2.656365 3.846079 2.979038 3.540221 4.125937 4.442265 5.037475 5.734377 0.000000 2.143693 2.722182 6.856008 7.519624 1.111424 2.183629 3.408732 4.185088 2.526023 2.863578 4.568224 5.030192 5.807932 6.403896 1.774494 0.000000 2.687932 2.194857 6.329791 6.416809 2.188883 1.111086 3.599159 3.003666 3.864138 2.631101 4.163228 4.422410 5.320366 5.468305 3.110346 2.529024 0.000000 2.688155 2.147301 5.229928 5.603110 2.185827 1.111673 2.838944 2.544045 4.147747 3.397448 3.594118 3.790358 4.389697 4.707133 2.569950 3.102581 1.776801 0.000000 2.191870 5.131525 3.560954 8.759798 3.049872 4.018267 1.111012 6.015169 2.593226 6.146493 2.191242 6.811026 2.739360 7.847956 2.903664 3.858791 4.571107 3.759328 0.000000 2.153364 3.917130 3.517579 7.157644 2.528825 2.810149 1.112707 4.507431 3.382925 5.153243 2.181639 5.402699 2.704544 6.306261 2.484004 3.614477 3.462866 2.197474 1.778248 0.000000 5.492362 2.192361 8.199526 3.546039 4.450347 3.038281 5.986422 1.111061 6.754957 2.600368 6.699291 2.191555 7.459001 2.728718 4.739197 4.758381 3.183941 3.179769 6.842372 5.311819 0.000000 4.725039 2.151636 6.702956 3.530723 3.844089 2.530838 4.807954 1.112821 6.127376 3.386917 5.549784 2.179695 6.081045 2.713082 3.912262 4.528346 3.093670 2.099189 5.600205 3.936407 1.780810 0.000000 2.122112 4.909822 6.535000 9.673958 2.722959 3.888085 3.409243 6.269510 1.102743 4.996806 4.049666 7.286508 5.418733 8.599071 3.425932 2.354167 3.796940 4.521606 3.670455 4.231794 6.738083 6.399192 0.000000 2.129941 5.806228 5.177467 10.257799 3.417956 4.539473 2.670390 6.993111 1.101814 6.257064 2.901540 8.050772 4.120141 9.252807 3.935764 3.585069 4.536895 4.778997 2.719150 3.747034 7.550327 6.845339 1.769992 0.000000 2.195378 5.186155 5.909087 9.663312 2.773977 4.256262 2.838747 6.507531 1.100241 5.619459 3.842317 7.287826 4.929318 8.593016 2.893936 2.768775 4.594802 4.658424 2.555963 3.662817 7.221115 6.516793 1.787054 1.783550 0.000000 4.108456 2.124764 8.556330 6.538254 2.828550 2.700530 5.282380 3.413130 4.655888 1.102406 6.355075 4.066186 7.547919 5.426480 3.253423 2.183826 2.846188 3.770514 5.862694 5.176126 3.670527 4.230857 4.241838 5.671901 4.912381 0.000000 5.440878 2.128381 9.378764 5.170491 4.048501 3.418773 6.366342 2.694132 6.228684 1.101597 7.448616 2.889747 8.477711 4.111829 4.217258 3.730669 3.693213 4.237384 6.981766 5.974635 2.780598 3.768483 5.941950 7.239981 6.443470 1.772028 0.000000 4.798086 2.194665 8.760548 5.829390 3.719247 2.803605 5.861482 2.810046 5.648218 1.100632 6.647436 3.786182 7.786379 4.856860 4.329366 3.432045 2.525108 3.680771 6.674125 5.612517 2.518252 3.656617 5.252142 6.521568 6.153757 1.783239 1.784879 0.000000 2.641101 5.195882 3.174031 8.575666 3.769558 3.731589 2.188264 5.719989 3.619030 6.096655 1.117252 7.016913 2.117963 7.814612 4.382106 4.585705 3.591255 3.236669 3.112194 2.554639 6.122390 5.122307 4.234026 3.409382 4.443843 6.107116 7.119701 6.116038 0.000000 2.710681 6.187890 3.169353 9.955364 4.170783 4.733842 2.197192 6.985452 2.944928 6.989908 1.114926 8.164890 2.113526 9.111893 4.659563 4.822807 4.698105 4.459655 2.559886 3.111653 7.505725 6.495838 3.728119 2.283765 3.629759 6.738509 8.015901 7.136691 1.769187 0.000000 5.715985 2.651474 8.103697 3.174401 4.434403 3.788136 5.841146 2.187813 6.833927 3.615011 7.027597 1.117504 7.533743 2.118171 3.947224 4.864601 4.688584 3.780681 6.262290 4.981023 3.112319 2.540838 7.100063 7.752902 6.835839 4.271956 3.387797 4.412274 6.925257 7.909252 0.000000 6.383430 2.701443 9.390191 3.168733 4.985735 4.164136 6.857918 2.197935 7.420515 2.914005 7.983666 1.114891 8.697598 2.113270 4.777590 5.097969 4.773633 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2.178037 5.336198 5.847854 10.090937 2.845491 4.327724 2.822587 6.672676 1.118058 5.604343 3.765825 7.667752 4.849615 8.993216 2.992694 2.818809 4.658832 4.682709 2.547047 3.694666 7.243514 6.699390 1.801024 1.794526 0.000000 4.141346 2.130772 8.569852 6.571988 2.721178 2.737468 5.172388 3.410067 4.724233 1.102627 6.466050 4.029667 7.592208 5.420454 2.818119 2.233993 3.098649 3.753923 5.589023 4.986470 3.726230 4.222766 4.409151 5.778242 4.883900 0.000000 5.481438 2.131841 9.424729 5.158194 4.037012 3.423922 6.307480 2.667750 6.312712 1.103482 7.544539 2.795399 8.539935 4.053716 4.031248 3.847491 3.771282 4.222756 6.809974 5.852590 2.839387 3.728630 6.062959 7.326369 6.527458 1.773374 0.000000 4.732398 2.172284 9.005107 5.867807 3.509163 2.778627 5.805139 2.835422 5.491644 1.118671 6.817981 3.757033 7.996315 4.859294 3.997534 3.151136 2.587866 3.744856 6.495453 5.544572 2.589165 3.717291 5.059098 6.401983 5.966184 1.800806 1.797710 0.000000 2.730071 5.322962 3.213404 8.683506 3.865769 3.917348 2.180627 5.832794 3.611579 6.355533 1.105320 7.137553 2.117555 7.926505 4.463395 4.655617 3.907686 3.326353 3.100365 2.501007 6.241462 5.194231 4.293155 3.341212 4.406234 6.401412 7.340695 6.456711 0.000000 2.756649 6.268674 3.201691 10.138529 4.208094 4.850979 2.201296 7.076096 2.903401 7.116226 1.105941 8.318433 2.105233 9.280570 4.684131 4.816882 4.924567 4.505332 2.571546 3.096105 7.559071 6.582912 3.759427 2.225942 3.502447 6.888740 8.135616 7.283371 1.776964 0.000000 5.989179 2.721712 8.210714 3.213710 4.804666 3.906198 6.052935 2.179256 7.238580 3.563382 7.188276 1.105253 7.666595 2.117876 4.412519 5.348290 4.704613 3.842613 6.492073 5.138563 3.099377 2.497149 7.474862 8.104113 7.395151 4.223692 3.267924 4.381348 7.030867 8.102377 0.000000 6.543428 2.765369 9.534397 3.197818 5.192830 4.218924 6.973877 2.203832 7.661085 2.867236 8.126857 1.105885 8.842551 2.102805 5.004851 5.406811 4.734348 4.538066 7.497639 6.215481 2.572044 3.097015 7.640856 8.602358 7.883845 3.702553 2.157737 3.484121 7.863543 8.931440 1.778035 0.000000 0.8751464 0.2383900 0.1930202 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6452 LenP2D= 21088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.00D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -609.717001239486 -609.744604483035 -0.027603243549 -609.857590496564 -0.112986013530 -609.520446183316 0.337144313248 -609.914876744823 -0.394430561507 -609.942041654593 -0.027164909770 -609.942143018496 -0.000101363903 -609.942153836101 -0.000010817605 -609.942212297549 -0.000058461449 -609.942211997529 0.000000300020 -609.942212462003 -0.000000464474 -609.942212518924 -0.000000056921 -609.942212528457 -0.000000009533 -609.942212528760 -0.000000000303 -609.942212528776 -0.000000000016 -609.942212528782 -0.000000000007 -609.942212529 16 6.070743184797e+02 -3.076149051439e+03 1.029674912807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.63812453e-01 2.84967432e+00 1.77109487e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000074947 0.006712848 -0.020606365 0.000069222 -0.010336188 0.021572610 -0.026982947 -0.077463005 -0.024781318 0.051438173 -0.066695201 0.015846838 -0.004806440 -0.001925950 0.013158834 0.003433311 0.004365819 -0.013155067 0.007341323 0.003464928 0.008310206 -0.005405476 0.002657261 -0.007468770 -0.000529444 -0.002701399 0.014770323 -0.001655203 -0.000241388 -0.015504684 -0.000230049 0.007894528 0.010133966 -0.002643249 0.008680827 -0.009129803 0.018802351 0.064939260 0.024206911 -0.039710995 0.057684621 -0.016809542 -0.000104917 -0.002548432 -0.000534875 -0.003215090 -0.003306820 0.001673680 0.000064029 0.002505700 0.000800084 0.002461727 0.003711252 -0.002267486 -0.000826327 0.002299349 -0.001125142 -0.003053909 0.004168147 0.002500502 0.000894070 0.001697723 0.001567877 0.001750156 0.005396318 -0.002157366 0.000553461 0.001152737 -0.000029253 -0.002425898 -0.000112760 -0.000137650 0.001136386 -0.000293298 -0.009536514 0.000256050 0.001198775 0.000066841 0.001778627 0.000899549 -0.000233319 -0.000721437 -0.002853306 0.009367574 -0.001044069 -0.000695483 -0.007840864 0.003041967 -0.003981996 -0.002834127 0.001561438 -0.001178252 0.007819382 -0.001301790 -0.005096166 0.002356518 0.077463005 0.017092353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.954306570327 -609.954683994509 -0.000377424182 -609.954684179696 -0.000000185186 -609.954686439877 -0.000002260182 -609.954621850018 0.000064589859 -609.954619751069 0.000002098950 -609.954622200859 -0.000002449790 -609.954622209134 -0.000000008275 -609.954622220827 -0.000000011693 -609.954622220843 -0.000000000016 -609.954622220864 -0.000000000021 -609.954622220866 -0.000000000002 -609.954622221 12 6.067163266943e+02 -3.061169002783e+03 1.022316230774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -14.016625 -14.015759 -14.011263 -14.011067 -9.952419 -9.951671 -9.949939 -9.949428 -9.949199 -9.948599 -9.935919 -9.934394 -9.929869 -9.929069 -0.864275 -0.853176 -0.838843 -0.837869 -0.735278 -0.727935 -0.685543 -0.645602 -0.637330 -0.600328 -0.548308 -0.530551 -0.480613 -0.477118 -0.458310 -0.454952 -0.443275 -0.429787 -0.418969 -0.409479 -0.398606 -0.392664 -0.374957 -0.369302 -0.367542 -0.349881 -0.346488 -0.338422 -0.334368 -0.329680 -0.314156 -0.302697 -0.301824 -0.292008 -0.290869 -0.290080 -0.289129 -0.184218 -0.182961 -0.017628 -0.016511 -0.012193 -0.011171 0.047337 0.058377 0.062719 0.067592 0.083012 0.084699 0.091300 0.101347 0.107135 0.110145 0.115494 0.116572 0.125719 0.134899 0.138655 0.145564 0.149599 0.157875 0.161113 0.172626 0.174568 0.181835 0.186638 0.194259 0.202468 0.209624 0.212331 0.216577 0.225198 0.233797 0.242767 0.252636 0.266158 0.279510 0.283963 0.285050 0.287557 0.298751 0.313050 0.326775 0.331859 0.335743 0.345169 0.355497 0.356786 0.363781 0.366598 0.378999 0.399700 0.402127 0.408197 0.418318 0.424583 0.441116 0.452906 0.467830 0.471513 0.475528 0.498296 0.520387 0.543177 0.588665 0.608828 0.614909 0.624561 0.634223 0.697088 0.730146 0.753740 0.791761 0.802278 0.812628 0.831356 0.848283 0.869482 0.874170 0.882883 0.895252 0.939233 0.949942 0.965380 0.977395 0.987247 1.008893 1.030650 1.039330 1.057000 1.066358 1.070073 1.078634 1.104195 1.114404 1.154516 1.168462 1.179319 1.206839 1.225835 1.275861 1.296271 1.299825 1.339704 1.366456 1.401652 1.504705 1.541248 22.426251 22.438052 22.507943 22.532911 22.565757 22.579927 22.584926 22.624658 22.629398 22.644172 31.477909 31.478883 31.518717 31.520313 22.047969 22.047975 22.049817 22.049851 15.949899 15.949858 15.956851 15.958545 15.956778 15.958636 15.958123 15.957978 15.957635 15.957349 1.707124 1.769127 2.211586 2.209110 1.479129 1.522988 1.499964 1.434083 1.488421 1.555880 1.521751 1.342178 1.173551 1.303837 1.052103 1.030286 1.067387 1.346785 1.173034 1.103031 1.295121 1.127158 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0.51096 0.27447 0.51637 0.25213 0.51078 0.28360 0.51557 0.25492 0.51340 0.25332 0.51488 0.26597 0.50924 0.29009 0.51540 0.24556 0.51512 0.26686 0.50805 0.29280 0.50239 0.23232 0.50598 0.24571 0.50218 0.23191 0.50629 0.24805 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.095973 -0.086720 -0.017054 -0.017509 -0.393386 -0.338776 -0.350806 -0.327057 -0.633164 -0.632010 -0.430408 -0.432851 -0.151340 -0.151710 0.213881 0.216841 0.197769 0.214558 0.214570 0.231506 0.205622 0.229516 0.233283 0.219151 0.200672 0.239044 0.218015 0.199156 0.265287 0.248318 0.265910 0.245664 0.00000 -4.85387294e-01 2.82742866e+00 1.52016995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2337 7.1866 0.3864 7.3020 -118.9296 -101.5537 -87.1101 -0.3697 -9.4663 -2.4111 -16.3985 0.9774 15.4211 -0.3697 -9.4663 -2.4111 -97.4125 69.0586 5.9643 17.5173 190.0917 2.0293 6.5466 -3.4180 11.0626 32.2000 -6928.1596 -1716.7622 -228.3743 211.4353 -405.8339 -76.2653 -58.6710 -109.3402 -31.7016 -1728.8911 -987.7263 -309.0791 -41.6122 -126.5678 -1.2344 0 -609.9546222 5.533E-9 1.651E-5 -12.1918818,0.7266916,11.4651902,-0.2748538,-7.0379261,-1.7925706 C01 [X(C10H18N4)] -0.4853873 2.8274287 0.152017 @ 0.000034512 -0.000001661 0.000026487 0.000017515 -0.000005932 -0.000017270 -0.000022091 -0.000025936 -0.000016493 0.000012247 -0.000022954 0.000029286 -0.000010608 0.000014404 -0.000025501 0.000025568 -0.000023309 0.000022977 0.000000549 -0.000045222 -0.000007665 -0.000062479 0.000023956 -0.000009954 0.000008348 0.000037173 -0.000030516 -0.000009894 -0.000012598 0.000006997 -0.000010928 0.000010421 -0.000015385 -0.000014453 -0.000006081 0.000009434 0.000033970 0.000025838 0.000001294 -0.000021092 0.000014469 -0.000026004 0.000000133 -0.000004731 -0.000019988 -0.000020260 -0.000002109 0.000013264 0.000010245 -0.000003499 0.000011271 0.000005221 -0.000014880 0.000005774 -0.000002254 0.000005763 0.000008649 -0.000000224 -0.000002975 -0.000016650 -0.000004095 0.000009920 0.000013493 -0.000013895 -0.000006290 0.000012580 0.000002169 0.000007257 0.000007392 0.000004696 -0.000017821 -0.000000876 0.000008954 -0.000003022 -0.000004059 0.000016088 0.000010153 0.000001437 0.000002216 0.000011425 -0.000003204 -0.000000606 0.000010120 0.000015740 -0.000008513 0.000010144 0.000000154 0.000003618 0.000011759 0.000006142 0.000012948 0.000003315 0.000000694 0.000002395 -0.000007095 0.000000498 176.13379999999995 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:32NNN1N1CCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s1;s2;s7;s8;s3s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000221551 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H18N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.13379999999995 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:32NNN1N1CCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s1;s2;s7;s8;s3s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17732.inp" -scrdir="/scratch/" chk=000221551-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 000221551 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000082 0.000029 0.077269 0.028230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.305047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.1818181331 176 408 176 53 53 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:32NNN1N1CCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s1;s2;s7;s8;s3s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.817282 0.000000 4.932565 7.359475 0.000000 8.329243 4.933057 10.026112 0.000000 1.485846 2.522214 5.963889 7.302409 0.000000 2.500194 1.485826 6.236211 5.965094 1.546238 0.000000 1.477774 4.420889 3.552124 8.402953 2.479193 3.191437 0.000000 4.932947 1.479926 7.771536 3.551664 3.834030 2.471299 5.319295 0.000000 1.478044 4.970645 5.592938 9.690392 2.479750 3.767818 2.463927 6.219145 0.000000 4.462789 1.480270 8.599285 5.577243 3.061032 2.468587 5.387605 2.461425 5.294981 0.000000 2.502396 5.562949 2.665423 9.166705 3.776114 4.198534 1.557679 6.247651 3.184356 6.575415 0.000000 6.133177 2.501943 8.682216 2.665244 4.915505 3.790932 6.386865 1.557521 7.383793 3.151616 7.438846 0.000000 3.810566 6.490083 1.193595 9.568203 4.933704 5.261899 2.517035 7.013659 4.481213 7.652436 1.471964 8.050268 0.000000 7.313395 3.810066 9.361608 1.193558 6.210391 4.938581 7.456014 2.515569 8.637467 4.459578 8.339618 1.471786 8.828790 0.000000 2.177235 2.656572 5.999854 7.240411 1.116189 2.176905 2.668011 3.980230 3.023079 3.260076 4.174921 4.751751 5.101266 6.110797 0.000000 2.100435 2.877253 6.919724 7.805694 1.105027 2.183955 3.379246 4.287788 2.498171 2.850010 4.585359 5.339568 5.845700 6.686626 1.785422 0.000000 2.781303 2.176502 6.649043 6.304835 2.174936 1.118103 3.698660 2.877794 3.889008 2.748369 4.403248 4.364839 5.602879 5.367048 3.088834 2.461188 0.000000 2.662932 2.103095 5.408486 5.751972 2.168778 1.106054 2.831833 2.584263 4.111235 3.399215 3.665750 3.858665 4.525811 4.821948 2.587797 3.080177 1.786839 0.000000 2.162335 5.067687 3.580024 9.079218 3.016484 4.007529 1.116678 6.062828 2.637178 5.956641 2.194807 6.965497 2.743247 8.097532 2.860571 3.806680 4.634461 3.730423 0.000000 2.114997 3.853467 3.607268 7.442682 2.525977 2.806044 1.103969 4.565013 3.383452 5.030990 2.174145 5.532065 2.757265 6.528021 2.526456 3.597739 3.510579 2.172665 1.782930 0.000000 5.454218 2.171635 8.469076 3.580162 4.416265 2.974248 6.004204 1.117187 6.675199 2.658896 6.796018 2.194402 7.657673 2.742141 4.766946 4.700294 2.965161 3.216475 6.840635 5.348196 0.000000 4.785143 2.110471 6.964356 3.605847 3.949518 2.532145 4.912560 1.104331 6.189718 3.385523 5.665639 2.172704 6.285182 2.754121 4.118363 4.627158 2.960747 2.162799 5.715330 4.053872 1.786483 0.000000 2.121437 4.992607 6.602672 9.818956 2.699986 3.879727 3.409738 6.277007 1.103723 5.030914 4.076860 7.484746 5.457179 8.755739 3.416037 2.277239 3.778428 4.458273 3.699368 4.214208 6.583702 6.396658 0.000000 2.130907 5.869038 5.214834 10.434212 3.429652 4.549608 2.698305 7.015062 1.104575 6.282721 2.860849 8.247498 4.113626 9.430818 3.994716 3.544448 4.554101 4.723362 2.850746 3.758109 7.433866 6.862578 1.778420 0.000000 2.178037 5.336199 5.847854 10.090937 2.845491 4.327724 2.822587 6.672676 1.118058 5.604343 3.765825 7.667753 4.849616 8.993216 2.992695 2.818809 4.658833 4.682709 2.547047 3.694666 7.243514 6.699390 1.801024 1.794525 0.000000 4.141346 2.130771 8.569852 6.571988 2.721178 2.737468 5.172388 3.410067 4.724233 1.102627 6.466050 4.029667 7.592208 5.420453 2.818119 2.233993 3.098649 3.753922 5.589022 4.986470 3.726230 4.222765 4.409150 5.778242 4.883900 0.000000 5.481438 2.131841 9.424729 5.158194 4.037012 3.423922 6.307480 2.667750 6.312712 1.103482 7.544539 2.795399 8.539935 4.053716 4.031248 3.847492 3.771282 4.222756 6.809973 5.852590 2.839387 3.728630 6.062959 7.326369 6.527459 1.773374 0.000000 4.732398 2.172284 9.005107 5.867807 3.509164 2.778627 5.805139 2.835422 5.491645 1.118671 6.817981 3.757032 7.996315 4.859293 3.997534 3.151136 2.587866 3.744856 6.495452 5.544572 2.589165 3.717291 5.059098 6.401984 5.966184 1.800806 1.797710 0.000000 2.730072 5.322962 3.213405 8.683506 3.865768 3.917348 2.180627 5.832794 3.611580 6.355532 1.105320 7.137553 2.117555 7.926505 4.463395 4.655617 3.907686 3.326354 3.100366 2.501008 6.241462 5.194231 4.293155 3.341212 4.406234 6.401412 7.340695 6.456711 0.000000 2.756649 6.268674 3.201691 10.138529 4.208093 4.850979 2.201296 7.076096 2.903401 7.116225 1.105940 8.318433 2.105233 9.280570 4.684131 4.816882 4.924568 4.505332 2.571546 3.096105 7.559071 6.582911 3.759427 2.225942 3.502447 6.888740 8.135616 7.283371 1.776964 0.000000 5.989179 2.721711 8.210713 3.213711 4.804666 3.906198 6.052935 2.179256 7.238580 3.563381 7.188276 1.105253 7.666595 2.117876 4.412518 5.348289 4.704613 3.842613 6.492072 5.138562 3.099376 2.497148 7.474861 8.104112 7.395151 4.223692 3.267925 4.381347 7.030867 8.102376 0.000000 6.543428 2.765369 9.534397 3.197818 5.192830 4.218924 6.973877 2.203832 7.661086 2.867236 8.126857 1.105886 8.842551 2.102805 5.004851 5.406812 4.734348 4.538066 7.497638 6.215481 2.572045 3.097015 7.640856 8.602358 7.883846 3.702553 2.157737 3.484121 7.863543 8.931440 1.778035 0.000000 C10H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:32NNN1N1CCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s1;s2;s7;s8;s3s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8751463 0.2383900 0.1930202 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= 7260 NPrTT= 36394 LenC2= 6452 LenP2D= 21088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.00D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -609.736582925021 -609.744721431559 -0.008138506538 -609.849485882760 -0.104764451201 -609.587918669786 0.261567212974 -609.937311366198 -0.349392696413 -609.954525052721 -0.017213686522 -609.954666511290 -0.000141458569 -609.954674304393 -0.000007793103 -609.954591039569 0.000083264824 -609.954579012399 0.000012027170 -609.954591501604 -0.000012489205 -609.954592122903 -0.000000621299 -609.954592128759 -0.000000005856 -609.954592129104 -0.000000000345 -609.954592129191 -0.000000000087 -609.954592129204 -0.000000000013 -609.954592129 16 6.067164780458e+02 -3.061169247248e+03 1.022316358940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095597. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 1.59D+02 4.56D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 1.52D+02 3.28D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 9.91D-01 9.70D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 4.90D-04 2.26D-03. 43 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 3.46D-08 2.18D-05. 3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 1.09D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 2.50D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.08D-15 Solved reduced A of dimension 432 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.521 -4.069 140.708 -4.668 -0.575 98.766 211.249 -8.390 240.184 -17.126 -4.438 171.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1490.100S Mon Dec 4 20:45:41 2017 -14.01663 -14.01576 -14.01125 -14.01107 -9.95242 -9.95167 -9.94994 -9.94942 -9.94920 -9.94860 -9.93592 -9.93440 -9.92987 -9.92906 -0.86427 -0.85317 -0.83884 -0.83787 -0.73528 -0.72793 -0.68554 -0.64560 -0.63733 -0.60033 -0.54831 -0.53055 -0.48061 -0.47711 -0.45831 -0.45495 -0.44327 -0.42979 -0.41897 -0.40948 -0.39860 -0.39266 -0.37495 -0.36930 -0.36754 -0.34988 -0.34649 -0.33842 -0.33437 -0.32968 -0.31416 -0.30270 -0.30182 -0.29201 -0.29087 -0.29008 -0.28913 -0.18422 -0.18296 -0.01763 -0.01651 -0.01219 -0.01117 0.04734 0.05838 0.06272 0.06759 0.08301 0.08470 0.09130 0.10135 0.10714 0.11015 0.11550 0.11657 0.12572 0.13490 0.13866 0.14557 0.14960 0.15787 0.16111 0.17263 0.17457 0.18184 0.18665 0.19427 0.20247 0.20963 0.21234 0.21658 0.22520 0.23379 0.24277 0.25264 0.26616 0.27952 0.28397 0.28505 0.28756 0.29876 0.31305 0.32678 0.33186 0.33574 0.34517 0.35551 0.35679 0.36379 0.36660 0.37901 0.39970 0.40213 0.40820 0.41832 0.42459 0.44112 0.45291 0.46783 0.47152 0.47553 0.49829 0.52039 0.54319 0.58867 0.60884 0.61491 0.62457 0.63423 0.69709 0.73015 0.75374 0.79176 0.80228 0.81264 0.83137 0.84829 0.86949 0.87418 0.88289 0.89525 0.93923 0.94994 0.96539 0.97740 0.98725 1.00890 1.03065 1.03933 1.05700 1.06636 1.07007 1.07863 1.10420 1.11440 1.15452 1.16847 1.17932 1.20684 1.22583 1.27586 1.29627 1.29983 1.33969 1.36646 1.40165 1.50471 1.54125 22.42625 22.43805 22.50794 22.53291 22.56576 22.57993 22.58493 22.62466 22.62940 22.64417 31.47791 31.47889 31.51872 31.52032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.095986 -0.086710 -0.017052 -0.017518 -0.393373 -0.338845 -0.350638 -0.327084 -0.633175 -0.631931 -0.430398 -0.432806 -0.151348 -0.151701 0.213866 0.216838 0.197788 0.214576 0.214522 0.231467 0.205621 0.229517 0.233284 0.219138 0.200670 0.239018 0.218000 0.199123 0.265279 0.248306 0.265896 0.245655 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N N C C C C C C C C C C -0.095986 -0.086710 -0.017052 -0.017518 0.037331 0.073518 0.095351 0.108055 0.019918 0.024210 0.083187 0.078745 -0.151348 -0.151701 0.00000 5.21783957e-01 -2.82471820e+00 3.95290020e-02 1.53521341e+02 -4.06905093e+00 1.40707792e+02 -4.66836009e+00 -5.75173073e-01 9.87662318e+01 -8.0749 -4.7269 -0.0006 -0.0005 -0.0004 5.4956 21.0789 25.3344 38.3773 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5731 25.1457 38.2730 48.5842 53.6114 87.4467 105.8362 123.8507 129.8986 164.6321 198.1565 206.5198 230.8667 257.3698 293.7299 323.6592 342.6526 353.8345 375.8491 382.7082 424.5370 458.9272 495.4827 515.3342 558.3952 765.0605 772.7197 794.2046 818.7276 851.6488 938.7192 939.8683 1002.2815 1016.1852 1023.6258 1029.4841 1035.7370 1041.6568 1058.9156 1078.2587 1107.4955 1115.2199 1128.9960 1148.5326 1168.6780 1225.0656 1235.1660 1244.1119 1257.1699 1276.6036 1279.6303 1293.5768 1306.5596 1310.3043 1332.2134 1360.7657 1365.9057 1393.6341 1435.9976 1438.0288 1444.0064 1444.6848 1459.4451 1470.8170 1473.6717 1476.7936 1478.4394 1480.9829 1485.8733 1487.8845 2197.2513 2197.7135 2871.4609 2873.8372 2876.8860 2890.7321 2893.0548 2905.9061 3006.6458 3007.4640 3020.7447 3027.3632 3040.8835 3044.3035 3047.3393 3050.9854 3071.8042 3072.2473 3082.2923 3091.6154 3.8426 8.3644 2.4260 3.5897 3.1115 2.7595 3.1567 2.2555 3.9061 2.0859 1.9040 1.1764 2.3263 3.4659 2.8747 3.0425 2.8054 2.8845 3.5686 3.0162 2.9544 3.1490 3.5851 5.5832 3.9015 1.2173 1.2129 1.3319 4.0115 3.9546 4.5571 4.6516 3.6440 3.1769 1.9447 1.6579 1.9679 2.5710 2.1067 2.7118 1.3477 1.3859 2.3284 1.5617 1.3360 1.9948 1.5052 1.6719 1.4958 1.3175 1.3784 1.2171 1.3016 1.2855 1.4007 1.3377 1.2989 1.3193 1.1440 1.1563 1.0897 1.0856 1.0786 1.0485 1.0599 1.0775 1.0775 1.0715 1.0616 1.0763 12.4211 12.4233 1.0576 1.0567 1.0686 1.0702 1.0699 1.0688 1.0589 1.0589 1.0875 1.0750 1.0775 1.0882 1.0906 1.0915 1.1002 1.1001 1.1002 1.1001 0.0010 0.0031 0.0021 0.0050 0.0053 0.0124 0.0208 0.0204 0.0388 0.0333 0.0440 0.0296 0.0731 0.1353 0.1461 0.1878 0.1941 0.2128 0.2970 0.2603 0.3137 0.3908 0.5186 0.8736 0.7167 0.4198 0.4267 0.4950 1.5843 1.6900 2.3660 2.4209 2.1568 1.9328 1.2006 1.0352 1.2438 1.6436 1.3918 1.8576 0.9739 1.0156 1.7486 1.2137 1.0751 1.7638 1.3529 1.5247 1.3928 1.2651 1.3298 1.1999 1.3092 1.3004 1.4647 1.4594 1.4278 1.5097 1.3899 1.4088 1.3387 1.3350 1.3536 1.3364 1.3562 1.3846 1.3876 1.3846 1.3809 1.4039 35.3322 35.3534 5.1376 5.1418 5.2108 5.2692 5.2760 5.3177 5.6400 5.6430 5.8467 5.8048 5.8702 5.9422 5.9670 5.9865 6.1165 6.1176 6.1586 6.1949 0.3194 1.4742 4.6155 4.4851 2.9753 1.1505 2.7382 1.1527 5.3791 2.3508 2.7684 0.2199 1.8574 0.8334 1.4929 0.7230 0.7137 10.2488 0.6885 8.3371 6.4167 5.4122 5.9619 7.2553 0.8814 5.7663 3.6684 8.7416 15.7723 1.6933 4.4239 4.5977 6.2058 23.5212 35.3389 6.1189 63.8379 35.2827 7.8732 2.7779 9.0877 1.4391 26.3583 31.4753 12.5669 1.6179 1.6740 21.5540 22.0717 4.5366 4.0226 4.4111 7.5745 1.7593 15.3471 8.8273 10.9658 3.3104 0.8747 8.7273 6.9708 7.1946 1.9984 14.5721 12.0621 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