Gaussian 09 GINC-KIMIK2021 CBGUSER 000216810 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12589999999994 1 1 AuxInfo=1/0/N:9,10,12,13,6,7,11,8,15,14,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:27OONN2NCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s1s5s11;s2s12s13;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15246.inp" -scrdir="/scratch/" chk=000216810.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 000216810 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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 1 1 2 2 3 3 3 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 4 14 15 27 4 7 11 14 25 26 7 8 16 17 18 19 9 10 12 20 13 21 14 22 15 23 15 24 1.3747 1.4291 1.3633 0.9937 1.3066 1.493 1.3961 1.3394 1.0192 1.0182 1.5355 1.5019 1.1106 1.1187 1.1233 1.119 1.4009 1.4105 1.3962 1.0902 1.3866 1.091 1.4075 1.0825 1.4033 1.0867 1.4117 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 15 4 4 7 1 14 14 25 7 7 7 8 8 16 3 3 3 6 6 18 6 6 9 8 8 12 8 8 13 3 3 14 9 9 15 10 10 15 1 1 5 2 2 12 1 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 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 14 27 7 11 11 3 25 26 26 8 16 17 16 17 17 6 18 19 18 19 19 9 10 10 12 20 20 13 21 21 14 22 22 15 23 23 15 24 24 5 11 11 12 13 13 107.248 112.9422 122.2539 111.6596 126.0746 109.1504 121.4125 121.2151 117.3707 112.7115 110.8374 107.9826 111.157 109.4989 104.2537 110.5745 109.0441 108.2998 110.431 111.3161 107.0695 120.1929 120.0072 119.7779 120.7189 120.3422 118.9323 120.6326 120.0908 119.2737 105.4433 124.8521 129.7038 118.4704 120.5772 120.9402 118.588 122.1033 119.3021 116.7018 106.4982 136.7996 123.3054 114.8905 121.8031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 27 27 7 11 4 4 4 11 11 11 4 4 7 7 25 25 26 26 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 10 10 6 6 9 9 8 8 20 20 8 8 21 21 3 3 22 22 9 9 23 23 10 10 24 24 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 14 14 15 15 4 4 7 7 7 7 7 7 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 5 11 12 13 1 1 6 18 19 6 18 19 14 22 14 22 1 11 1 11 3 18 19 3 18 19 3 18 19 9 10 9 10 9 10 12 20 12 20 13 21 13 21 15 23 15 23 15 24 15 24 1 5 1 5 2 13 2 13 2 12 2 12 -0.2056 -179.946 0.2296 -3.9149 176.4606 178.9198 0.1014 -110.9132 10.6893 126.8716 67.728 -170.6694 -54.4871 0.0465 179.7501 -178.7172 0.9864 -0.0358 179.7182 -179.5432 0.2107 57.8706 -62.91 178.3003 -67.4356 171.7837 52.994 178.9539 58.1732 -60.6165 -114.7079 67.0034 10.4246 -167.8642 125.0771 -53.2117 -179.2351 -0.187 -0.9424 178.1058 179.4619 0.0871 1.1659 -178.2088 0.4095 179.1481 -178.6519 0.0866 -0.8417 -179.8986 178.5381 -0.5187 -0.1677 -179.9385 -179.8516 0.3777 -179.6894 -0.0902 1.5769 -178.8239 179.9384 0.3077 -0.9777 179.3915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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 27 27 27 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= 33762 LenC2= 6044 LenP2D= 20478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.70D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00311 0.00480 0.01458 0.01498 0.01811 0.01884 0.01986 0.02020 0.02068 0.02074 0.02094 0.02105 0.02111 0.02119 0.02152 0.02160 0.02332 0.02496 0.03932 0.04252 0.04381 0.05281 0.05499 0.09014 0.09483 0.12683 0.12875 0.14732 0.15364 0.15985 0.15993 0.16000 0.16007 0.16024 0.16166 0.16745 0.21944 0.22013 0.22577 0.22948 0.23092 0.24070 0.24395 0.24945 0.25080 0.28041 0.30206 0.31450 0.31684 0.31882 0.32513 0.32702 0.33181 0.34650 0.34715 0.34853 0.35269 0.35695 0.37379 0.40109 0.40834 0.41536 0.44448 0.44624 0.44750 0.45007 0.45599 0.45853 0.48629 0.49420 0.51124 0.52146 0.57599 0.60060 RFO step: Lambda=-1.42109265D-07. 1 2 3 0.00248381 0.00000250 0.00000000 0.00000153 0.00000011 0.00000011 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 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 2.76187 2.65242 2.62904 1.87096 2.57050 2.80220 2.61305 2.54782 1.92985 1.92598 2.96027 2.86151 2.08876 2.09184 2.08147 2.08278 2.68324 2.69185 2.66379 2.07354 2.65056 2.07381 2.65431 2.04908 2.68020 2.07274 2.68286 2.06624 1.90736 1.96492 2.04023 2.00716 2.22744 1.78874 2.10039 2.11443 2.06815 1.98611 1.90418 1.82415 1.94194 1.93589 1.86432 1.94047 1.86633 1.87616 1.92973 1.94314 1.90552 2.11199 2.10559 2.06548 2.11585 2.09128 2.07551 2.11563 2.09496 2.07241 1.84182 2.15144 2.28978 2.08290 2.09763 2.10258 2.08633 2.12483 2.07193 2.05732 1.87959 2.34628 2.15627 2.02673 2.10016 -0.00928 3.14126 0.00155 -0.02332 3.11089 3.02820 0.01441 -1.48113 0.62690 2.67121 1.51409 -2.66106 -0.61675 -0.01398 -3.13919 -3.01156 0.14642 -0.01928 3.11981 -3.13821 0.00087 1.09741 -0.97289 -3.09430 -1.08255 3.13034 1.00893 -3.07135 1.14154 -0.97987 -1.91450 1.24456 0.24512 -2.87901 2.31785 -0.80628 -3.12300 -0.01743 0.00152 3.10708 3.12849 0.00776 0.00391 -3.11682 -0.00618 3.12213 -3.11206 0.01624 -0.00453 -3.13186 3.11646 -0.01087 0.00681 -3.13245 3.13020 -0.00907 3.13945 0.00553 0.01118 -3.12273 -3.13472 -0.00025 -0.00695 3.12751 -0.00005 0.00003 0.00007 0.00002 0.00016 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 0.00008 0.00001 0.00011 -0.00007 0.00005 0.00003 0.00000 -0.00001 0.00025 -0.00012 -0.00002 -0.00004 0.00002 -0.00007 0.00005 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00014 -0.00009 -0.00006 0.00013 0.00001 -0.00013 0.00005 0.00008 -0.00012 -0.00006 -0.00016 0.00004 0.00006 0.00024 -0.00004 0.00014 0.00004 -0.00020 -0.00007 0.00015 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00005 -0.00027 0.00021 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00003 -0.00017 -0.00003 0.00021 -0.00003 0.00001 0.00002 0.00047 -0.00042 -0.00033 0.00034 0.00025 -0.00060 -0.00046 0.00158 0.00140 0.00166 0.00140 0.00122 0.00149 0.00028 0.00035 0.00045 0.00052 -0.00038 -0.00050 -0.00038 -0.00051 0.00013 0.00011 0.00010 0.00020 0.00018 0.00017 0.00003 0.00001 0.00000 0.00179 0.00165 0.00166 0.00152 0.00202 0.00189 -0.00014 -0.00027 -0.00001 -0.00014 0.00015 0.00011 0.00002 -0.00002 -0.00002 -0.00003 0.00011 0.00011 0.00000 -0.00002 0.00003 0.00001 0.00005 0.00016 -0.00003 0.00008 -0.00006 0.00004 -0.00005 0.00004 0.00006 -0.00003 0.00008 -0.00001 -0.00030 0.00018 0.00016 0.00003 0.00023 -0.00008 -0.00003 -0.00001 0.00001 -0.00001 0.00018 -0.00008 -0.00003 -0.00001 -0.00003 0.00006 0.00004 -0.00006 -0.00002 0.00001 0.00004 0.00000 -0.00009 0.00001 -0.00003 0.00000 -0.00006 0.00000 0.00003 -0.00013 -0.00008 -0.00007 0.00018 0.00002 -0.00016 0.00008 0.00009 -0.00013 -0.00001 -0.00017 0.00006 0.00009 0.00015 0.00009 -0.00030 0.00022 -0.00015 -0.00007 0.00021 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00004 -0.00020 0.00017 -0.00003 -0.00001 0.00004 0.00000 -0.00007 0.00007 -0.00023 -0.00003 0.00025 -0.00005 0.00002 0.00003 -0.00102 0.00092 0.00132 0.00019 0.00024 0.00056 0.00036 -0.00183 -0.00214 -0.00195 -0.00161 -0.00193 -0.00173 0.00043 0.00000 0.00022 -0.00021 -0.00011 -0.00064 -0.00058 -0.00111 -0.00044 -0.00003 -0.00014 -0.00042 -0.00001 -0.00012 -0.00050 -0.00009 -0.00021 0.00145 0.00102 0.00138 0.00095 0.00168 0.00125 -0.00032 -0.00042 0.00010 0.00001 0.00032 0.00039 -0.00010 -0.00004 -0.00006 -0.00001 0.00003 0.00008 0.00006 0.00009 0.00000 0.00003 -0.00106 -0.00056 -0.00058 -0.00009 0.00007 0.00002 0.00002 -0.00003 -0.00007 -0.00002 -0.00010 -0.00005 -0.00036 0.00024 0.00024 0.00004 0.00034 -0.00015 0.00002 0.00002 0.00001 -0.00001 0.00043 -0.00020 -0.00005 -0.00005 -0.00002 -0.00001 0.00008 -0.00004 -0.00006 0.00002 0.00003 0.00000 -0.00012 0.00002 -0.00002 0.00001 -0.00009 0.00001 0.00007 -0.00026 -0.00017 -0.00014 0.00031 0.00004 -0.00029 0.00013 0.00017 -0.00024 -0.00007 -0.00032 0.00011 0.00015 0.00039 0.00005 -0.00016 0.00026 -0.00035 -0.00013 0.00036 0.00006 -0.00002 -0.00003 0.00003 0.00004 -0.00007 0.00000 0.00003 -0.00003 0.00009 -0.00047 0.00038 -0.00004 -0.00004 0.00008 -0.00001 -0.00010 0.00010 -0.00040 -0.00006 0.00046 -0.00008 0.00003 0.00005 -0.00055 0.00050 0.00099 0.00053 0.00050 -0.00003 -0.00011 -0.00025 -0.00075 -0.00029 -0.00021 -0.00071 -0.00025 0.00070 0.00035 0.00067 0.00031 -0.00049 -0.00114 -0.00097 -0.00162 -0.00031 0.00008 -0.00004 -0.00022 0.00017 0.00005 -0.00047 -0.00008 -0.00020 0.00323 0.00267 0.00304 0.00248 0.00370 0.00313 -0.00046 -0.00069 0.00009 -0.00014 0.00047 0.00050 -0.00008 -0.00005 -0.00008 -0.00004 0.00014 0.00019 0.00006 0.00007 0.00003 0.00004 -0.00100 -0.00040 -0.00062 -0.00001 0.00002 0.00006 -0.00003 0.00001 -0.00001 -0.00004 -0.00002 -0.00006 2.76152 2.65267 2.62928 1.87100 2.57085 2.80205 2.61307 2.54784 1.92986 1.92596 2.96070 2.86131 2.08871 2.09179 2.08145 2.08277 2.68332 2.69182 2.66374 2.07356 2.65060 2.07381 2.65419 2.04910 2.68018 2.07275 2.68277 2.06625 1.90742 1.96466 2.04006 2.00703 2.22775 1.78878 2.10010 2.11456 2.06832 1.98586 1.90411 1.82383 1.94205 1.93604 1.86470 1.94052 1.86617 1.87641 1.92938 1.94301 1.90587 2.11205 2.10557 2.06545 2.11587 2.09131 2.07544 2.11563 2.09499 2.07238 1.84191 2.15098 2.29016 2.08286 2.09759 2.10266 2.08633 2.12473 2.07204 2.05692 1.87953 2.34673 2.15619 2.02676 2.10021 -0.00983 -3.14143 0.00253 -0.02278 3.11139 3.02816 0.01431 -1.48138 0.62615 2.67092 1.51388 -2.66177 -0.61700 -0.01328 -3.13884 -3.01089 0.14673 -0.01977 3.11866 -3.13918 -0.00075 1.09710 -0.97281 -3.09434 -1.08277 3.13051 1.00898 -3.07183 1.14145 -0.98007 -1.91127 1.24723 0.24816 -2.87653 2.32154 -0.80314 -3.12346 -0.01812 0.00161 3.10695 3.12896 0.00826 0.00383 -3.11687 -0.00626 3.12209 -3.11192 0.01643 -0.00447 -3.13179 3.11649 -0.01083 0.00581 -3.13285 3.12958 -0.00908 3.13946 0.00559 0.01115 -3.12272 -3.13472 -0.00030 -0.00697 3.12745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000022 0.009306 0.002484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.100497e-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 1 1 2 2 3 3 3 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 4 14 15 27 4 7 11 14 25 26 7 8 16 17 18 19 9 10 12 20 13 21 14 22 15 23 15 24 1.4615 1.4036 1.3912 0.9901 1.3603 1.4829 1.3828 1.3482 1.0212 1.0192 1.5665 1.5142 1.1053 1.107 1.1015 1.1022 1.4199 1.4245 1.4096 1.0973 1.4026 1.0974 1.4046 1.0843 1.4183 1.0968 1.4197 1.0934 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 15 4 4 7 1 14 14 25 7 7 7 8 8 16 3 3 3 6 6 18 6 6 9 8 8 12 8 8 13 3 3 14 9 9 15 10 10 15 1 1 5 2 2 12 1 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 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 14 27 7 11 11 3 25 26 26 8 16 17 16 17 17 6 18 19 18 19 19 9 10 10 12 20 20 13 21 21 14 22 22 15 23 23 15 24 24 5 11 11 12 13 13 109.2835 112.5818 116.8968 115.002 127.6228 102.4874 120.3436 121.1479 118.4962 113.7955 109.1014 104.5159 111.2649 110.9183 106.8174 111.1807 106.9326 107.4959 110.5652 111.3338 109.1781 121.0082 120.6413 118.3431 121.2291 119.8213 118.9182 121.2169 120.0321 118.7405 105.5284 123.2686 131.1947 119.3413 120.1854 120.4689 119.5382 121.7438 118.7131 117.8759 107.6923 134.4317 123.5454 116.123 120.3302 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 4 4 27 27 7 11 4 4 4 11 11 11 4 4 7 7 25 25 26 26 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 10 10 6 6 9 9 8 8 20 20 8 8 21 21 3 3 22 22 9 9 23 23 10 10 24 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 14 14 15 15 4 4 7 7 7 7 7 7 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 5 11 12 13 1 1 6 18 19 6 18 19 14 22 14 22 1 11 1 11 3 18 19 3 18 19 3 18 19 9 10 9 10 9 10 12 20 12 20 13 21 13 21 15 23 15 23 15 24 15 24 1 5 1 5 2 13 2 13 2 12 2 -0.5317 -180.0189 0.0887 -1.3359 178.2411 173.5029 0.8258 -84.8627 35.9187 153.049 86.7511 -152.4676 -35.3372 -0.8012 -179.8623 -172.5498 8.3891 -1.1047 178.7517 -179.8063 0.0501 62.8767 -55.7425 -177.2902 -62.0256 179.3552 57.8075 -175.9756 65.4052 -56.1425 -109.693 71.3079 14.0442 -164.9549 132.8029 -46.1962 -178.9347 -0.9989 0.0868 178.0227 179.2493 0.4448 0.224 -178.5805 -0.3539 178.8848 -178.3079 0.9307 -0.2596 -179.4426 178.56 -0.623 0.3904 -179.4763 179.3471 -0.5196 179.8771 0.3171 0.6407 -178.9193 -179.6061 -0.0146 -0.3983 -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|-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 0 194.12589999999994 AuxInfo=1/0/N:9,10,12,13,6,7,11,8,15,14,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:27OONN2NCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s1s5s11;s2s12s13;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.416697 0.000000 2.185210 6.290688 0.000000 1.374656 5.996593 1.306551 0.000000 2.357217 7.710358 3.565477 3.499071 0.000000 4.471978 5.643153 2.489624 3.445852 5.591482 0.000000 3.617152 6.395359 1.493040 2.453232 5.002189 1.535493 0.000000 4.388897 4.141722 2.963655 3.462901 5.679328 1.501878 2.528660 0.000000 4.534922 3.679594 3.553395 3.993673 5.381977 2.516831 3.569603 1.400910 0.000000 4.864614 3.611105 3.690595 3.801484 6.553685 2.522683 3.160220 1.410483 2.432013 0.000000 2.272813 6.897404 1.396146 2.236704 2.554054 3.203111 2.575512 3.716219 3.861632 4.727093 0.000000 5.103866 2.434917 4.598820 4.713807 6.001069 3.804654 4.753393 2.431082 1.396185 2.814791 4.930367 0.000000 5.394465 2.339121 4.697580 4.541493 7.075162 3.800528 4.441101 2.430026 2.812926 1.386564 5.632938 2.459655 0.000000 1.429107 6.971709 2.230840 2.257658 1.339375 4.370396 3.686881 4.530272 4.467346 5.368558 1.407451 5.235159 6.023120 0.000000 5.492442 1.363324 5.067859 4.938749 6.812627 4.282692 5.087046 2.780920 2.405505 2.405948 5.703803 1.403273 1.411665 5.950352 0.000000 4.743044 6.148036 2.818885 3.959327 5.380033 1.110645 2.191926 2.166392 2.621054 3.441045 3.030667 4.012216 4.588924 4.298061 4.795844 0.000000 5.490175 6.090338 3.441966 4.359027 6.674308 1.118726 2.161007 2.151475 3.271309 2.778705 4.222545 4.457911 4.098615 5.438656 4.766177 1.759810 0.000000 3.909797 6.314062 2.141371 2.565153 5.680807 2.196305 1.123305 2.826067 4.066953 2.922333 3.457877 5.060832 4.176185 4.342093 5.084724 3.121418 2.495088 0.000000 4.227194 7.485172 2.128527 3.196652 5.325203 2.204364 1.119040 3.500665 4.481397 4.185757 2.849489 5.749481 5.509874 4.082801 6.160920 2.514918 2.522673 1.803335 0.000000 4.658902 4.572958 3.652306 4.306430 5.025705 2.730422 3.789307 2.166581 1.090185 3.423474 3.574674 2.147217 3.902954 4.250271 3.392133 2.371877 3.544984 4.529842 4.519453 0.000000 5.213017 4.480361 3.879779 3.979412 7.076990 2.731968 3.065750 2.173227 3.421089 1.091032 5.093245 3.905662 2.142980 5.812148 3.396726 3.797277 2.686575 2.496531 3.973631 4.326707 0.000000 3.335843 7.448058 2.201913 3.264368 3.076493 3.263039 2.911439 4.022123 4.082459 5.211020 1.082517 5.279024 6.194536 2.258175 6.206697 2.744278 4.183519 3.959721 2.902605 3.551582 5.585952 0.000000 5.605620 2.718670 5.332703 5.443061 6.150540 4.677469 5.638496 3.417501 2.161932 3.901341 5.429033 1.086720 3.444751 5.595931 2.172150 4.692094 5.366448 6.043842 6.587621 2.476471 4.992094 5.704170 0.000000 6.071737 2.535777 5.498111 5.188962 7.915759 4.694032 5.192666 3.432641 3.903928 2.173135 6.536977 3.436527 1.091490 6.859886 2.166182 5.566823 4.861609 4.727173 6.240708 4.993840 2.500290 7.160719 4.330763 0.000000 2.545481 7.874630 4.235962 3.872976 1.019223 6.359959 5.719605 6.297320 5.972633 7.030819 3.427996 6.410164 7.410209 2.062943 7.111936 6.247713 7.451833 6.270447 6.115654 5.719879 7.559738 4.062311 6.511035 8.171674 0.000000 3.302701 8.309450 4.134147 4.316562 1.018193 5.933694 5.464249 6.136670 5.738065 7.153671 2.894524 6.426631 7.723471 2.060138 7.383176 5.535859 6.993317 6.270892 5.659834 5.198671 7.709193 3.060803 6.479829 8.627481 1.740618 0.000000 6.756088 0.993663 6.751018 6.498561 7.781928 6.146513 6.967778 4.660799 3.915591 4.372445 7.181641 2.535323 3.211591 7.182996 1.975383 6.502369 6.659370 7.012015 8.038840 4.638635 5.320813 7.674146 2.394725 3.520421 7.922534 8.308400 0.000000 0.9795560 0.3660693 0.3162968 -10.21656 -10.13925 -10.11849 -10.06999 -10.04894 -10.02136 -10.01725 -10.01262 -10.01028 -10.00337 -1.30785 -1.13604 -1.08105 -1.05630 -0.94526 -0.91181 -0.88471 -0.81813 -0.80226 -0.79320 -0.76837 -0.73264 -0.69586 -0.67687 -0.66340 -0.65624 -0.64992 -0.64127 -0.60618 -0.60310 -0.57045 -0.55910 -0.54824 -0.53946 -0.51556 -0.50642 -0.49400 -0.48908 -0.48499 -0.47010 -0.46743 -0.46320 -0.43471 -0.42311 -0.39742 -0.39397 -0.38920 -0.33893 -0.29825 -0.27102 -0.19080 -0.15339 -0.14491 -0.13440 -0.12875 -0.09676 -0.07059 -0.06411 -0.05748 -0.05227 -0.03923 -0.02788 -0.02213 -0.01494 -0.00314 0.01726 0.02779 0.03927 0.04428 0.04893 0.05566 0.07047 0.07948 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AuxInfo=1/0/N:9,10,12,13,6,7,11,8,15,14,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:27OONN2NCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s1s5s11;s2s12s13;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.385024 0.000000 2.201375 6.545275 0.000000 1.461521 5.766024 1.360252 0.000000 2.357431 8.259702 3.557832 3.597942 0.000000 4.332774 5.743839 2.516227 3.222717 5.646287 0.000000 3.611617 6.539857 1.482861 2.423662 4.985050 1.566505 0.000000 4.237750 4.230076 3.073490 3.145540 5.892324 1.514246 2.580894 0.000000 4.175228 3.739762 3.611238 3.506872 5.590716 2.554286 3.604544 1.419910 0.000000 4.913882 3.676530 3.900607 3.661309 6.886176 2.553572 3.268113 1.424468 2.442485 0.000000 2.267443 7.471394 1.382765 2.313494 2.538137 3.394272 2.571838 4.075791 4.284078 5.115869 0.000000 4.799504 2.475448 4.716231 4.263018 6.345480 3.854255 4.813639 2.465482 1.409619 2.827424 5.422108 0.000000 5.451467 2.385451 4.934798 4.383596 7.513208 3.847912 4.557277 2.463224 2.825968 1.402618 6.097896 2.461868 0.000000 1.403602 7.382428 2.219206 2.336890 1.348246 4.405034 3.668801 4.690710 4.596020 5.642338 1.404600 5.466874 6.370795 0.000000 5.397550 1.391226 5.277980 4.645577 7.268874 4.355018 5.197708 2.840866 2.440887 2.438513 6.227759 1.418303 1.419707 6.291788 0.000000 4.487635 6.245099 2.778327 3.672805 5.359338 1.105325 2.192923 2.174568 2.667287 3.460768 3.205785 4.068547 4.626746 4.259818 4.866489 0.000000 5.361442 6.205636 3.417518 4.158543 6.673591 1.106952 2.132734 2.171455 3.351852 2.786130 4.309582 4.544631 4.136797 5.422935 4.853964 1.776255 0.000000 3.905002 6.380099 2.088900 2.522532 5.612759 2.208931 1.101466 2.819679 4.021119 2.997396 3.371537 5.031260 4.242799 4.270702 5.115948 3.109401 2.503755 0.000000 4.281953 7.606659 2.096743 3.279142 5.260900 2.219218 1.102161 3.530387 4.525211 4.243187 2.737316 5.809866 5.583526 4.037650 6.250072 2.535234 2.452791 1.795993 0.000000 4.151273 4.633052 3.626713 3.760053 5.107368 2.767426 3.797548 2.183974 1.097270 3.441355 3.945905 2.164925 3.922895 4.258840 3.430627 2.428378 3.642463 4.463793 4.559059 0.000000 5.398342 4.541171 4.122569 4.007825 7.405638 2.768043 3.206792 2.190475 3.442264 1.097415 5.429316 3.924584 2.156836 6.098074 3.427231 3.819275 2.664292 2.662513 4.045359 4.357004 0.000000 3.333849 8.273731 2.175502 3.330508 3.066140 3.624352 2.899169 4.596529 4.849621 5.728782 1.084327 6.102754 6.820107 2.270437 6.979951 3.210108 4.387749 3.835369 2.673150 4.371029 5.972112 0.000000 5.200325 2.751640 5.417750 4.942784 6.476483 4.731309 5.688585 3.456931 2.178278 3.924168 5.919859 1.096848 3.457674 5.793117 2.189137 4.755413 5.470309 6.000271 6.648517 2.491788 5.021216 6.583039 0.000000 6.237096 2.573981 5.763447 5.132386 8.404820 4.737515 5.318551 3.462887 3.919051 2.185552 6.997565 3.442090 1.093409 7.250921 2.168561 5.599509 4.883134 4.820455 6.315046 5.015800 2.505800 7.741884 4.347375 0.000000 2.545996 8.265857 4.236179 3.968087 1.021233 6.347116 5.706735 6.395363 5.986618 7.286297 3.414432 6.542657 7.751555 2.061998 7.409538 6.133926 7.406135 6.223985 6.091278 5.573559 7.857957 4.054269 6.580098 8.595637 0.000000 3.297591 9.073495 4.104571 4.405058 1.019184 6.058021 5.427402 6.477176 6.174276 7.573300 2.861709 7.026286 8.284685 2.068337 8.038063 5.622007 7.036162 6.164948 5.527909 5.557597 8.070013 3.029062 7.121823 9.214539 1.753513 0.000000 6.601579 0.990069 6.952324 6.174327 8.289398 6.234121 7.080242 4.735684 3.964460 4.424541 7.737672 2.569287 3.245492 7.539533 1.993389 6.591313 6.777540 7.037082 8.139048 4.687421 5.371195 8.531290 2.424248 3.552821 8.235422 9.077686 0.000000 1.0675361 0.3427001 0.2940288 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= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 33762 LenC2= 6006 LenP2D= 20318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.38D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -701.505546220057 -700.932571191597 0.572975028461 -701.504833762949 -0.572262571352 -701.707578329330 -0.202744566381 -701.724152038370 -0.016573709040 -701.750195091519 -0.026043053149 -701.753681750308 -0.003486658789 -701.754220852553 -0.000539102245 -701.754266887552 -0.000046034999 -701.754276635365 -0.000009747813 -701.754366865411 -0.000090230046 -701.754367534211 -0.000000668800 -701.754367345313 0.000000188898 -701.754367687235 -0.000000341922 -701.754367700309 -0.000000013074 -701.754367700787 -0.000000000478 -701.754367701099 -0.000000000312 -701.754367701146 -0.000000000047 -701.754367701134 0.000000000012 -701.754367701 19 6.990208113364e+02 -3.553233554872e+03 1.186373506594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.15135352e+00 1.67549772e-01 1.38994127e+00 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 8 8 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 0.016557171 0.009141156 0.021853156 -0.017487586 0.022438415 -0.000757280 0.024947952 -0.003638866 0.030735466 -0.044642363 -0.017093558 -0.059992035 0.005401036 0.003080255 0.006335262 -0.005488753 -0.010253198 0.013382387 0.001041490 -0.015912230 -0.013375421 0.002713754 -0.006403844 0.003541481 0.004983211 0.001843162 0.004273307 0.003413193 -0.005740087 -0.002820750 0.004444632 0.006314288 0.003728414 -0.001472532 0.001702805 0.001062016 -0.004482474 0.002290958 -0.002777871 -0.003015238 -0.003902502 -0.001106862 0.001609440 -0.004909701 -0.004076146 0.000550692 0.001387813 -0.003211020 0.006798361 0.003369078 -0.004158540 0.007933731 0.009070366 0.008930330 -0.002830176 0.009211978 -0.001928480 0.002888090 -0.000793334 0.003802620 -0.000225249 -0.003474266 -0.002575051 -0.000867617 -0.002110499 -0.000010045 -0.000798511 0.005518240 0.003744124 -0.001069945 0.000889137 -0.000239679 -0.000854183 0.000747363 -0.002568982 0.000470623 -0.000519952 0.001417480 -0.000518750 -0.002252980 -0.003207883 0.059992035 0.011550752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -701.767218077041 -701.767289067224 -0.000070990183 -701.767288023974 0.000001043250 -701.767289731242 -0.000001707267 -701.767289911157 -0.000000179915 -701.767289935491 -0.000000024335 -701.767289938047 -0.000000002556 -701.767289938708 -0.000000000661 -701.767289938718 -0.000000000009 -701.767289938730 -0.000000000013 -701.767289938715 0.000000000015 -701.767289939 11 6.985752763043e+02 -3.532767771238e+03 1.176640791694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -19.037029 -18.895942 -14.294531 -14.276553 -14.212814 -10.209497 -10.134739 -10.112685 -10.079008 -10.051407 -10.031825 -10.025094 -10.019941 -10.018528 -10.011366 -1.260436 -1.114381 -1.076736 -1.042185 -0.936329 -0.904716 -0.881083 -0.815908 -0.791483 -0.779596 -0.765086 -0.728089 -0.686357 -0.674379 -0.658423 -0.651625 -0.640706 -0.624651 -0.603669 -0.593117 -0.566006 -0.551123 -0.541970 -0.529934 -0.515107 -0.498691 -0.489863 -0.487201 -0.481357 -0.475857 -0.470239 -0.460429 -0.439704 -0.425458 -0.399122 -0.397006 -0.382909 -0.339643 -0.304950 -0.270352 -0.183121 -0.181256 -0.150435 -0.141401 -0.113990 -0.092273 -0.069853 -0.063174 -0.056237 -0.052614 -0.031886 -0.030255 -0.023688 -0.020198 -0.001224 0.008476 0.017801 0.035264 0.041255 0.042423 0.054535 0.061880 0.074133 0.085747 0.089414 0.099720 0.109638 0.110584 0.139182 0.142344 0.151713 0.162773 0.173204 0.182027 0.191141 0.196971 0.213587 0.215893 0.222304 0.229993 0.237326 0.238371 0.240969 0.251860 0.257341 0.276061 0.279178 0.282115 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13265 0.85888 0.98668 0.90845 1.04107 1.13492 1.16346 0.25774 0.33972 0.34489 1.13230 0.85943 0.95087 0.89643 1.17980 1.05696 1.21884 0.41247 0.26372 0.43129 1.15944 0.83075 0.87019 0.65021 1.01049 1.00971 0.99875 0.18126 0.09195 0.21499 1.16080 0.82913 0.98864 0.91435 0.91663 0.70666 0.96805 0.16884 0.01965 0.21137 1.15899 0.83143 0.82102 0.72266 1.04575 1.00995 1.11401 0.27443 0.23552 0.37198 1.17427 0.81417 0.72430 0.70628 0.86265 0.93462 0.87909 0.11756 0.20031 0.15738 1.17438 0.81415 0.74573 0.65597 0.88405 0.76842 0.97216 0.12596 0.07111 0.16952 1.17435 0.81408 0.74993 0.39468 0.85440 0.87303 0.86847 -0.01618 -0.12698 -0.08813 1.17441 0.81405 0.75410 0.54886 0.86062 0.87959 0.86439 0.21634 0.08314 0.19260 1.17439 0.81406 0.75278 0.55557 0.85126 0.90637 0.85333 0.09760 0.19356 0.14040 1.17420 0.81449 0.75810 0.44923 0.84104 0.90533 0.90362 0.11871 0.09609 0.17357 1.17433 0.81415 0.74652 0.53625 0.86005 0.90922 0.86391 0.12959 0.19458 0.13838 1.17436 0.81410 0.75336 0.54943 0.88188 0.87033 0.87152 0.16500 0.06748 0.17980 1.17446 0.81424 0.79621 0.21554 0.80806 0.91091 0.79907 0.01048 0.03591 0.07789 1.17450 0.81404 0.78046 0.32111 0.79533 0.84071 0.88222 0.06705 -0.00505 0.03851 0.51159 0.24695 0.50508 0.22276 0.50659 0.20779 0.50774 0.23021 0.51553 0.25030 0.51445 0.24798 0.49825 0.17840 0.51126 0.24967 0.50808 0.21805 0.47421 0.13537 0.47719 0.13943 0.47927 0.14830 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 O O 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 -0.168474 -0.402093 -0.017752 0.115883 -0.585748 -0.570617 -0.381446 0.502353 -0.388100 -0.339319 -0.234384 -0.366972 -0.327248 0.357233 0.291128 0.241461 0.272161 0.285622 0.262057 0.234170 0.237575 0.323344 0.239064 0.273874 0.390418 0.383381 0.372430 1.00000 4.18399568e+00 -7.27838079e-02 1.28803508e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.6347 -0.1850 3.2739 11.1287 -30.0761 -56.0232 -82.3333 2.8117 6.6370 7.1876 26.0681 0.1210 -26.1891 2.8117 6.6370 7.1876 205.5799 24.9550 1.4956 16.8596 86.8189 47.1880 4.4123 -0.9170 9.0288 -17.3977 -2430.4719 -752.0747 -380.8216 279.8176 161.7288 29.7399 24.0164 23.4706 9.3257 -406.3541 -577.5413 -216.5089 92.0833 -23.9124 21.4373 0 -701.7672899 3.634E-9 4.517E-5 19.3810317,0.0899411,-19.4709728,2.0904034,4.9344352,5.3437688 C01 [X(C10H12N3O2)] 4.061788 -0.0954318 1.2942738 @ -0.000028914 -0.000014097 -0.000038188 -0.000063391 0.000036325 -0.000013298 0.000083467 -0.000169273 0.000151957 -0.000031232 0.000165058 -0.000090932 0.000021043 0.000009574 -0.000010005 -0.000071127 0.000011617 0.000059469 0.000050989 0.000021098 -0.000069218 -0.000000573 -0.000041581 -0.000015441 -0.000000122 0.000024094 -0.000014181 0.000023870 -0.000006161 0.000018115 -0.000001319 0.000062757 -0.000073512 -0.000005444 -0.000001725 0.000012287 -0.000014426 0.000050559 0.000016685 -0.000011046 -0.000039565 0.000070356 0.000076766 -0.000083225 0.000025526 0.000001407 -0.000003396 -0.000017500 0.000011836 -0.000009023 -0.000040150 -0.000017409 0.000040192 -0.000008074 -0.000002354 -0.000017412 0.000000485 -0.000002388 -0.000008461 0.000006789 -0.000007297 0.000009370 -0.000004550 -0.000008018 -0.000029659 -0.000020554 0.000007323 -0.000011144 0.000014201 0.000000752 -0.000002109 0.000004962 -0.000011540 -0.000005412 -0.000010329 -0.000013586 0.000000250 0.000011915 0.000012730 0.000011350 0.000033187 194.12589999999994 AuxInfo=1/0/N:9,10,12,13,6,7,11,8,15,14,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:27OONN2NCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s1s5s11;s2s12s13;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000216810 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 1 1 AuxInfo=1/0/N:9,10,12,13,6,7,11,8,15,14,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:27OONN2NCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s1s5s11;s2s12s13;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14877.inp" -scrdir="/scratch/" chk=000216810-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 000216810 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000200 0.000052 0.046656 0.016766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.067737e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.7844142781 174 408 174 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 27 27 27 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 0 194.12589999999994 AuxInfo=1/0/N:9,10,12,13,6,7,11,8,15,14,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:27OONN2NCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s1s5s11;s2s12s13;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.385023 0.000000 2.201375 6.545275 0.000000 1.461521 5.766024 1.360252 0.000000 2.357431 8.259702 3.557833 3.597942 0.000000 4.332774 5.743838 2.516227 3.222717 5.646287 0.000000 3.611617 6.539857 1.482861 2.423662 4.985050 1.566505 0.000000 4.237749 4.230076 3.073491 3.145540 5.892324 1.514246 2.580894 0.000000 4.175227 3.739762 3.611239 3.506872 5.590717 2.554285 3.604544 1.419910 0.000000 4.913882 3.676529 3.900608 3.661310 6.886176 2.553572 3.268113 1.424468 2.442485 0.000000 2.267443 7.471394 1.382765 2.313494 2.538137 3.394272 2.571838 4.075791 4.284078 5.115869 0.000000 4.799503 2.475447 4.716231 4.263019 6.345481 3.854254 4.813638 2.465482 1.409619 2.827423 5.422109 0.000000 5.451467 2.385451 4.934798 4.383596 7.513208 3.847912 4.557277 2.463225 2.825969 1.402618 6.097897 2.461868 0.000000 1.403601 7.382428 2.219206 2.336890 1.348247 4.405034 3.668801 4.690710 4.596020 5.642338 1.404601 5.466874 6.370795 0.000000 5.397549 1.391226 5.277980 4.645577 7.268874 4.355017 5.197707 2.840865 2.440887 2.438512 6.227759 1.418302 1.419707 6.291788 0.000000 4.487635 6.245099 2.778328 3.672805 5.359338 1.105325 2.192924 2.174568 2.667287 3.460768 3.205785 4.068547 4.626746 4.259818 4.866489 0.000000 5.361442 6.205636 3.417519 4.158543 6.673592 1.106953 2.132734 2.171455 3.351852 2.786131 4.309582 4.544632 4.136797 5.422936 4.853963 1.776256 0.000000 3.905002 6.380099 2.088900 2.522532 5.612760 2.208931 1.101465 2.819679 4.021120 2.997397 3.371537 5.031261 4.242800 4.270702 5.115948 3.109401 2.503755 0.000000 4.281953 7.606658 2.096742 3.279141 5.260901 2.219218 1.102161 3.530386 4.525211 4.243187 2.737316 5.809865 5.583525 4.037650 6.250070 2.535235 2.452791 1.795992 0.000000 4.151272 4.633052 3.626714 3.760054 5.107369 2.767426 3.797548 2.183974 1.097269 3.441354 3.945906 2.164925 3.922895 4.258841 3.430627 2.428378 3.642463 4.463793 4.559059 0.000000 5.398342 4.541170 4.122570 4.007825 7.405638 2.768043 3.206793 2.190475 3.442265 1.097416 5.429316 3.924584 2.156835 6.098074 3.427230 3.819276 2.664293 2.662513 4.045359 4.357004 0.000000 3.333849 8.273731 2.175501 3.330508 3.066141 3.624352 2.899168 4.596528 4.849621 5.728782 1.084327 6.102754 6.820107 2.270438 6.979950 3.210108 4.387749 3.835368 2.673150 4.371030 5.972112 0.000000 5.200325 2.751641 5.417750 4.942784 6.476483 4.731308 5.688585 3.456930 2.178277 3.924167 5.919859 1.096848 3.457675 5.793117 2.189137 4.755412 5.470308 6.000271 6.648516 2.491787 5.021215 6.583039 0.000000 6.237096 2.573981 5.763447 5.132386 8.404821 4.737515 5.318550 3.462887 3.919052 2.185552 6.997565 3.442090 1.093409 7.250921 2.168561 5.599509 4.883133 4.820455 6.315045 5.015800 2.505799 7.741883 4.347375 0.000000 2.545996 8.265856 4.236178 3.968087 1.021233 6.347116 5.706734 6.395363 5.986617 7.286297 3.414432 6.542656 7.751555 2.061998 7.409537 6.133926 7.406136 6.223984 6.091278 5.573559 7.857957 4.054269 6.580097 8.595636 0.000000 3.297592 9.073496 4.104571 4.405058 1.019184 6.058021 5.427402 6.477176 6.174275 7.573300 2.861709 7.026287 8.284685 2.068337 8.038063 5.622007 7.036162 6.164948 5.527909 5.557598 8.070014 3.029062 7.121823 9.214539 1.753514 0.000000 6.601578 0.990068 6.952324 6.174328 8.289398 6.234120 7.080241 4.735684 3.964460 4.424540 7.737672 2.569287 3.245492 7.539532 1.993389 6.591313 6.777540 7.037081 8.139047 4.687421 5.371195 8.531290 2.424249 3.552821 8.235421 9.077686 0.000000 C10H12N3O2(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 0 0 194.12589999999994 AuxInfo=1/0/N:9,10,12,13,6,7,11,8,15,14,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:27OONN2NCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s1s5s11;s2s12s13;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0675362 0.3427001 0.2940288 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= 33762 LenC2= 6006 LenP2D= 20318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.38D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -701.517739226829 -700.475538501727 1.042200725102 -701.358872012651 -0.883333510924 -701.127254944258 0.231617068393 -701.737036112651 -0.609781168393 -701.743564530160 -0.006528417509 -701.762568656765 -0.019004126605 -701.766391617087 -0.003822960322 -701.766891613501 -0.000499996414 -701.767140286364 -0.000248672862 -701.767177566105 -0.000037279741 -701.767184788552 -0.000007222447 -701.767267376905 -0.000082588353 -701.767267361679 0.000000015226 -701.767267627330 -0.000000265650 -701.767267711442 -0.000000084112 -701.767267733530 -0.000000022088 -701.767267735465 -0.000000001935 -701.767267735645 -0.000000000180 -701.767267735759 -0.000000000114 -701.767267735761 -0.000000000002 -701.767267736 21 6.985753265653e+02 -3.532767706817e+03 1.176640698238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 2.99D+03 5.18D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 2.32D+02 4.98D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 1.41D+00 1.70D-01. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 6.83D-04 2.07D-03. 58 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 8.48D-08 2.80D-05. 5 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 5.41D-12 3.42D-07. 3 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.09D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.597 -2.713 141.631 -14.891 -7.842 99.146 642.305 -23.627 289.325 -46.454 -17.047 221.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1353S 2017-11-21T23:26:31.000+01:00 -19.03703 -18.89594 -14.29454 -14.27656 -14.21281 -10.20950 -10.13475 -10.11269 -10.07901 -10.05141 -10.03183 -10.02509 -10.01994 -10.01853 -10.01136 -1.26044 -1.11438 -1.07674 -1.04218 -0.93633 -0.90471 -0.88107 -0.81591 -0.79149 -0.77960 -0.76509 -0.72809 -0.68636 -0.67438 -0.65842 -0.65163 -0.64071 -0.62465 -0.60366 -0.59312 -0.56601 -0.55112 -0.54197 -0.52993 -0.51511 -0.49869 -0.48987 -0.48720 -0.48136 -0.47586 -0.47024 -0.46043 -0.43971 -0.42546 -0.39912 -0.39701 -0.38291 -0.33965 -0.30495 -0.27035 -0.18312 -0.18126 -0.15044 -0.14140 -0.11399 -0.09227 -0.06985 -0.06317 -0.05624 -0.05262 -0.03188 -0.03025 -0.02369 -0.02018 -0.00123 0.00847 0.01779 0.03526 0.04125 0.04242 0.05453 0.06188 0.07413 0.08574 0.08941 0.09970 0.10963 0.11057 0.13917 0.14234 0.15169 0.16277 0.17318 0.18203 0.19113 0.19696 0.21359 0.21589 0.22230 0.22997 0.23734 0.23836 0.24096 0.25187 0.25736 0.27604 0.27918 0.28210 0.28982 0.30317 0.30655 0.32683 0.33130 0.33967 0.35319 0.36694 0.37788 0.39898 0.40392 0.41035 0.43339 0.46075 0.46663 0.50501 0.51320 0.53316 0.54792 0.55692 0.56984 0.58953 0.60940 0.61573 0.62799 0.64817 0.65554 0.67858 0.68235 0.72733 0.74610 0.76957 0.78984 0.80874 0.82780 0.83923 0.85452 0.85835 0.89883 0.92191 0.92895 0.95544 0.96097 0.97424 1.01332 1.05480 1.06663 1.08352 1.14390 1.22337 1.23302 1.23952 1.27157 1.35891 1.52636 1.62118 22.11292 22.17418 22.35907 22.40659 22.42978 22.46126 22.49677 22.53844 22.58637 22.66207 31.13539 31.25063 31.28085 41.28891 41.41623 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 O O 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 -0.168466 -0.402086 -0.017785 0.115903 -0.585755 -0.570758 -0.381426 0.502326 -0.388038 -0.339277 -0.234355 -0.366882 -0.327265 0.357219 0.291039 0.241500 0.272178 0.285631 0.262064 0.234174 0.237557 0.323341 0.239055 0.273871 0.390414 0.383382 0.372440 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 O O N N N C C C C C C C C C C -0.168466 -0.029645 -0.017785 0.115903 0.188041 -0.057080 0.166269 0.502326 -0.153865 -0.101720 0.088986 -0.127827 -0.053394 0.357219 0.291039 1.00000 -4.06601755e+00 -1.04642668e-01 1.28014571e+00 2.65597479e+02 -2.71277924e+00 1.41630509e+02 -1.48912191e+01 -7.84208855e+00 9.91455051e+01 -15.2832 -1.1644 -0.0004 0.0001 0.0007 6.9405 22.7033 34.0788 39.2865 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 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 22.5857 34.0376 39.2256 96.2473 105.3159 173.1262 256.3593 283.5346 317.5866 344.0035 361.7596 403.8269 407.2041 417.2145 419.4053 427.7793 470.6282 539.9121 567.2961 598.3573 618.3648 632.6318 658.5458 704.0367 716.5273 725.4078 738.6681 808.1242 817.0833 822.6804 838.9931 900.3474 921.2242 932.2932 946.8201 969.1375 998.8521 1003.8854 1009.8248 1026.1942 1091.2250 1106.5866 1139.1726 1152.8658 1184.3034 1204.1274 1220.7457 1270.3579 1285.6737 1304.2180 1324.9088 1338.1650 1366.1206 1396.8559 1415.0501 1435.9404 1460.3803 1469.4652 1506.9641 1579.8393 1615.4439 1622.6547 1684.9647 3000.1796 3050.8362 3063.7692 3118.2418 3122.7815 3124.6919 3142.4664 3180.4332 3272.9793 3528.5453 3577.2403 3665.0506 5.9758 3.9169 6.8054 6.0134 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