Gaussian 09 GINC-KIMIK2072 CBGUSER 000260063 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.1579999999999 0 1 AuxInfo=1/0/N:14,11,12,16,17,8,9,15,18,6,10,7,13,5,3,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:29O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s6;s5;s8;s9;s2s4s10;s11s12;s10;s15;s16;s5s17;s8;s9;s3;s11;s12;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30637.inp" -scrdir="/scratch/" chk=000260063.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260063 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 14 15 15 16 16 17 17 18 7 13 4 7 21 13 24 10 18 7 8 9 11 19 12 20 13 15 14 22 14 23 25 16 26 17 27 18 28 29 1.2116 1.2192 1.4053 1.4331 1.0319 1.4173 1.0367 1.3624 1.3532 1.4942 1.4007 1.4015 1.398 1.0911 1.3973 1.0916 1.5083 1.4035 1.3988 1.0893 1.3995 1.0894 1.0899 1.4007 1.0927 1.395 1.0908 1.4094 1.0885 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 13 10 7 7 8 1 1 3 6 6 11 6 6 12 5 5 13 8 8 14 9 9 14 2 2 4 11 11 12 10 10 16 15 15 17 16 16 18 5 5 17 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 21 21 13 24 24 18 8 9 9 3 6 6 11 19 19 12 20 20 13 15 15 14 22 22 14 23 23 4 10 10 12 25 25 16 26 26 17 27 27 18 28 28 17 29 29 119.2611 111.9937 118.881 118.1625 112.958 119.3892 117.87 119.2808 120.0128 120.6797 120.7765 126.0022 112.9544 119.4862 120.0497 120.4632 119.4618 120.4064 120.1263 117.8867 123.0927 119.0074 120.0684 119.8554 120.0756 120.0909 119.8608 120.0481 120.9676 122.5852 116.0581 120.2101 119.909 119.8805 118.2514 120.1034 121.6432 119.3803 120.063 120.5566 118.8069 120.9608 120.2322 122.5985 116.07 121.3315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 21 21 4 4 21 21 3 3 24 24 18 18 10 10 8 8 9 9 7 7 9 9 7 7 8 8 6 6 19 19 6 6 20 20 5 5 15 15 5 5 13 13 8 8 22 22 9 9 23 23 10 10 26 26 15 15 27 27 16 16 28 28 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 7 7 7 7 13 13 13 13 10 10 18 18 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 13 24 13 24 1 6 1 6 2 10 2 10 13 15 17 29 1 3 1 3 11 19 11 19 12 20 12 20 14 22 14 22 14 23 14 23 2 4 2 4 16 26 16 26 12 25 12 25 11 25 11 25 17 27 17 27 18 28 18 28 5 29 5 29 -85.9021 60.3307 59.5231 -154.2441 -18.0657 167.5236 -161.1297 24.4597 -14.5377 172.442 -158.5659 28.4138 -178.7177 -0.051 -0.1031 179.8009 -59.928 114.1348 118.2059 -67.7313 178.7269 -0.9237 0.6058 -179.0448 -178.4471 0.6998 -0.3397 178.8072 -0.4089 179.8726 179.2403 -0.4783 -0.1237 179.736 -179.273 0.5867 163.4362 -23.6673 -15.2866 157.6099 0.1844 -179.3054 178.8369 -0.6529 -0.0489 -179.8428 179.669 -0.1248 0.3176 -179.8885 -179.5418 0.2521 -0.1635 179.9978 179.3181 -0.5207 0.0218 -179.8436 179.8598 -0.0057 0.1178 -179.7813 179.9842 0.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7210 LenP2D= 23565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.01D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00624 0.00698 0.00926 0.01241 0.01691 0.01938 0.01975 0.02031 0.02050 0.02061 0.02076 0.02082 0.02096 0.02100 0.02104 0.02108 0.02111 0.02116 0.02146 0.02222 0.02269 0.02872 0.03274 0.04253 0.04370 0.10153 0.14920 0.15775 0.15977 0.16000 0.16000 0.16001 0.16003 0.16016 0.16034 0.16098 0.21436 0.21850 0.21997 0.22010 0.22109 0.22490 0.23265 0.23776 0.23888 0.24685 0.25024 0.25441 0.26385 0.26584 0.31459 0.33480 0.33988 0.34497 0.34637 0.34691 0.34727 0.34839 0.34887 0.34918 0.35004 0.40503 0.41186 0.41706 0.41761 0.41949 0.42554 0.43535 0.43755 0.44399 0.44729 0.45146 0.45797 0.45900 0.46206 0.47845 0.51732 0.53284 0.80435 0.96987 RFO step: Lambda=-4.04928666D-09. 1 2 3 0.00194066 0.00000172 0.00000000 0.00000105 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.41111 2.41748 2.62610 2.61919 1.93679 2.59379 1.94378 2.59097 2.56926 2.83089 2.68100 2.68490 2.66387 2.06891 2.66653 2.07222 2.83241 2.66988 2.67367 2.06986 2.67344 2.06981 2.07035 2.66906 2.06667 2.67228 2.06890 2.67683 2.06775 2.06998 2.07864 1.97307 2.23036 2.07204 2.05120 2.15990 2.05422 2.03943 2.16135 2.08236 2.08790 2.15843 2.03682 2.10151 2.05950 2.12217 2.09751 2.11818 2.06719 2.03516 2.15359 2.09444 2.09596 2.09187 2.09536 2.09800 2.09000 2.09516 2.12527 2.17254 1.98538 2.09096 2.09775 2.09446 2.06351 2.07540 2.14427 2.07714 2.10216 2.10388 2.07279 2.11600 2.09440 2.14512 2.02642 2.11165 3.11928 -0.01245 0.02441 -3.10731 -0.01391 3.13617 3.07326 -0.05985 0.00084 -3.14032 3.13191 -0.00925 -3.14141 0.00031 0.00014 -3.14140 -0.17886 2.95386 2.95238 -0.19808 -3.13964 0.00507 0.01181 -3.12667 3.14102 -0.02722 -0.01116 3.10378 -0.00348 3.13881 3.13488 -0.00600 0.00220 3.13693 -3.11351 0.02122 -3.14090 0.00024 0.00056 -3.14148 -0.00040 3.14117 3.14133 -0.00028 -0.00558 -3.14067 3.13530 0.00021 0.00621 3.14132 -3.12849 0.00662 0.00004 -3.14148 -3.14153 0.00013 0.00037 -3.14149 -3.14129 0.00003 -0.00048 3.14106 3.14138 -0.00026 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00008 0.00011 -0.00003 -0.00005 -0.00005 0.00011 0.00002 -0.00002 0.00000 0.00001 0.00007 -0.00008 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00022 -0.00004 -0.00012 -0.00037 0.00024 0.00015 0.00063 0.00054 0.00001 0.00003 0.00029 0.00031 0.00004 -0.00005 0.00000 0.00005 0.00208 0.00217 0.00219 0.00228 -0.00002 -0.00005 -0.00013 -0.00016 0.00000 0.00026 0.00012 0.00038 0.00005 0.00002 0.00007 0.00005 -0.00002 0.00003 -0.00028 -0.00022 -0.00002 -0.00003 0.00007 0.00006 0.00006 0.00006 -0.00003 -0.00003 0.00005 0.00000 0.00007 0.00002 -0.00006 -0.00001 -0.00012 -0.00007 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00039 0.00019 0.00007 -0.00013 -0.00005 -0.00003 0.00032 0.00034 -0.00024 -0.00012 -0.00002 0.00009 0.00000 0.00014 -0.00017 0.00004 0.00041 0.00039 0.00044 0.00042 0.00000 -0.00004 -0.00003 -0.00007 -0.00001 0.00007 0.00002 0.00010 0.00000 0.00001 0.00005 0.00005 0.00001 0.00003 -0.00006 -0.00004 0.00012 0.00000 -0.00001 -0.00013 -0.00006 -0.00009 0.00008 0.00005 0.00003 -0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00006 -0.00002 0.00002 -0.00001 0.00006 0.00002 -0.00006 -0.00004 -0.00003 -0.00001 0.00014 -0.00008 0.00012 -0.00010 0.00000 0.00003 -0.00006 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00004 0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00006 -0.00005 0.00000 -0.00007 0.00010 -0.00003 -0.00004 -0.00006 0.00011 0.00003 -0.00001 -0.00002 0.00001 0.00007 -0.00007 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00062 0.00016 -0.00004 -0.00050 0.00018 0.00012 0.00095 0.00089 -0.00022 -0.00009 0.00027 0.00040 0.00004 0.00008 -0.00017 0.00009 0.00249 0.00256 0.00263 0.00270 -0.00002 -0.00009 -0.00016 -0.00022 -0.00001 0.00033 0.00014 0.00047 0.00005 0.00003 0.00012 0.00010 -0.00001 0.00007 -0.00034 -0.00026 0.00010 -0.00003 0.00006 -0.00008 0.00000 -0.00003 0.00005 0.00002 0.00008 -0.00001 0.00009 0.00000 -0.00009 -0.00001 -0.00017 -0.00009 0.00000 -0.00004 0.00003 0.00000 -0.00008 -0.00006 -0.00004 -0.00002 0.00017 -0.00010 0.00015 -0.00012 2.41111 2.41751 2.62604 2.61917 1.93678 2.59379 1.94380 2.59096 2.56927 2.83092 2.68097 2.68494 2.66388 2.06891 2.66649 2.07222 2.83238 2.66989 2.67364 2.06985 2.67345 2.06981 2.07035 2.66904 2.06667 2.67228 2.06890 2.67682 2.06775 2.06998 2.07865 1.97304 2.23042 2.07203 2.05126 2.15985 2.05422 2.03937 2.16145 2.08233 2.08786 2.15837 2.03693 2.10153 2.05949 2.12215 2.09753 2.11825 2.06712 2.03514 2.15359 2.09445 2.09595 2.09188 2.09536 2.09801 2.09000 2.09516 2.12525 2.17255 1.98539 2.09095 2.09775 2.09447 2.06351 2.07538 2.14430 2.07715 2.10217 2.10386 2.07280 2.11598 2.09441 2.14511 2.02641 2.11166 3.11989 -0.01230 0.02437 -3.10782 -0.01373 3.13629 3.07421 -0.05896 0.00062 -3.14041 3.13218 -0.00885 -3.14137 0.00040 -0.00003 -3.14132 -0.17637 2.95642 2.95501 -0.19538 -3.13966 0.00498 0.01165 -3.12689 3.14102 -0.02689 -0.01102 3.10426 -0.00343 3.13885 3.13500 -0.00590 0.00219 3.13699 -3.11385 0.02095 -3.14080 0.00021 0.00062 -3.14156 -0.00041 3.14114 3.14137 -0.00027 -0.00550 -3.14068 3.13540 0.00022 0.00612 3.14131 -3.12866 0.00653 0.00004 -3.14151 -3.14150 0.00013 0.00030 -3.14155 -3.14133 0.00000 -0.00031 3.14096 3.14153 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.009212 0.001941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.704707e-08 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 1 2 3 3 3 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 14 15 15 16 16 17 17 18 7 13 4 7 21 13 24 10 18 7 8 9 11 19 12 20 13 15 14 22 14 23 25 16 26 17 27 18 28 29 1.2759 1.2793 1.3897 1.386 1.0249 1.3726 1.0286 1.3711 1.3596 1.498 1.4187 1.4208 1.4097 1.0948 1.4111 1.0966 1.4988 1.4128 1.4148 1.0953 1.4147 1.0953 1.0956 1.4124 1.0936 1.4141 1.0948 1.4165 1.0942 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 3 13 10 7 7 8 1 1 3 6 6 11 6 6 12 5 5 13 8 8 14 9 9 14 2 2 4 11 11 12 10 10 16 15 15 17 16 16 18 5 5 17 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 21 21 13 24 24 18 8 9 9 3 6 6 11 19 19 12 20 20 13 15 15 14 22 22 14 23 23 4 10 10 12 25 25 16 26 26 17 27 27 18 28 28 17 29 29 119.0975 113.0485 127.7903 118.7193 117.5251 123.753 117.6979 116.8508 123.8361 119.3105 119.6281 123.6689 116.7011 120.4076 118.0007 121.5915 120.1787 121.3627 118.4414 116.6058 123.3916 120.0026 120.0895 119.8555 120.055 120.2067 119.7482 120.0439 121.7689 124.4773 113.7538 119.8029 120.1925 120.0036 118.2305 118.9117 122.8578 119.0116 120.4449 120.5435 118.7622 121.2377 120.0002 122.9061 116.1052 120.9887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 21 21 4 4 21 21 3 3 24 24 18 18 10 10 8 8 9 9 7 7 9 9 7 7 8 8 6 6 19 19 6 6 20 20 5 5 15 15 5 5 13 13 8 8 22 22 9 9 23 23 10 10 26 26 15 15 27 27 16 16 28 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 7 7 7 7 13 13 13 13 10 10 18 18 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 13 24 13 24 1 6 1 6 2 10 2 10 13 15 17 29 1 3 1 3 11 19 11 19 12 20 12 20 14 22 14 22 14 23 14 23 2 4 2 4 16 26 16 26 12 25 12 25 11 25 11 25 17 27 17 27 18 28 18 28 5 29 5 178.7213 -0.7134 1.3988 -178.0359 -0.7972 179.6892 176.0847 -3.4289 0.0481 -179.9271 179.4453 -0.5299 -179.9897 0.018 0.008 -179.9891 -10.2482 169.2438 169.159 -11.349 -179.888 0.2903 0.6767 -179.1451 179.9673 -1.5598 -0.6392 177.8337 -0.1996 179.8408 179.6156 -0.344 0.1263 179.7326 -178.3907 1.2156 -179.9606 0.0138 0.032 -179.9936 -0.0232 179.9758 179.9848 -0.0163 -0.3197 -179.9472 179.6397 0.0123 0.356 179.9842 -179.2491 0.3791 0.0024 -179.9935 -179.9965 0.0076 0.0215 -179.9944 -179.9827 0.0015 -0.0277 179.9693 179.9879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1579999999999 AuxInfo=1/0/N:14,11,12,16,17,8,9,15,18,6,10,7,13,5,3,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:29O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s6;s5;s8;s9;s2s4s10;s11s12;s10;s15;s16;s5s17;s8;s9;s3;s11;s12;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.885393 0.000000 2.301913 2.730055 0.000000 2.769006 2.296409 1.405272 0.000000 4.507220 3.567707 4.181244 2.815173 0.000000 2.414397 4.317669 2.440643 3.740962 6.272584 0.000000 1.211647 3.438724 1.433082 2.448926 4.824859 1.494239 0.000000 3.100691 5.668101 3.471343 4.766721 7.261879 1.400705 2.498409 0.000000 3.465730 4.192774 3.096064 4.335588 6.849940 1.401454 2.508335 2.435009 0.000000 4.482069 2.396230 3.771451 2.482315 1.362411 5.856970 4.541108 7.020078 6.173423 0.000000 4.428674 6.673714 4.662844 6.020714 8.589294 2.417415 3.781656 1.397957 2.803928 8.252954 0.000000 4.688822 5.481233 4.392491 5.687266 8.244886 2.417196 3.787475 2.803436 1.397303 7.548446 2.425979 0.000000 3.484572 1.219172 2.421516 1.417337 2.460349 4.453344 3.255776 5.677705 4.699844 1.508278 6.848833 6.066007 0.000000 5.077426 6.594758 5.034750 6.406433 9.020711 2.788288 4.282261 2.422916 2.423211 8.481942 1.398821 1.399500 7.012386 0.000000 5.713685 2.868075 4.915555 3.731240 2.431858 6.909678 5.707213 8.161462 7.004850 1.403480 9.319139 8.328639 2.509515 9.392161 0.000000 6.766643 4.258453 6.150574 4.867629 2.811855 8.185791 6.906647 9.392618 8.355352 2.406772 10.598142 9.693938 3.787421 10.732226 1.400650 0.000000 6.784663 5.020509 6.415920 5.044951 2.423348 8.499109 7.102565 9.584790 8.882203 2.749463 10.875270 10.263279 4.257549 11.179511 2.413540 1.395033 0.000000 5.740676 4.703738 5.531610 4.156203 1.353217 7.607434 6.149894 8.577459 8.175017 2.326165 9.916550 9.571392 3.699926 10.360005 2.761365 2.413987 1.409396 0.000000 2.997298 6.092923 3.669116 4.815442 7.138507 2.164043 2.701892 1.091102 3.421715 7.102650 2.165966 3.894465 5.886196 3.414658 8.347634 9.492460 9.525989 8.407510 0.000000 3.643234 3.369118 3.022546 4.035507 6.381599 2.168917 2.724274 3.424449 1.091588 5.540417 3.895445 2.162202 4.086103 3.413178 6.215001 7.584398 8.235090 7.669242 4.322971 0.000000 3.192205 2.648520 1.031889 2.031185 4.788232 2.601467 2.132370 3.701757 2.837224 4.144666 4.675279 4.029971 2.705354 4.807921 5.091912 6.406152 6.850218 6.116602 4.118716 2.641036 0.000000 5.178720 7.698591 5.543140 6.877192 9.406494 3.405625 4.654663 2.158029 3.893251 9.167023 1.089328 3.412953 7.798147 2.161155 10.285445 11.537204 11.740829 10.717099 2.493426 4.984754 5.611022 0.000000 5.571067 5.789208 5.136673 6.353677 8.842529 3.405698 4.663543 3.892809 2.157552 8.016274 3.412714 1.089392 6.546186 2.161527 8.644926 10.025468 10.717699 10.144720 4.983816 2.487600 4.637975 4.311961 0.000000 2.703080 3.191652 2.045983 1.036702 2.478912 4.171629 2.755631 4.994582 5.004096 2.683279 6.336407 6.344099 2.127377 6.912084 4.065022 4.988509 4.874129 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41.56152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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1.17440 0.81415 0.75784 0.51515 0.94308 0.91605 0.75732 0.12897 -0.00328 0.22552 1.17437 0.81405 0.75782 0.52274 0.92053 0.96002 0.74340 -0.01138 0.17996 0.20754 1.17441 0.81413 0.76137 0.50114 0.93579 0.93855 0.73873 0.04598 0.04456 0.22569 1.17439 0.81414 0.76000 0.50114 0.94589 0.92118 0.75348 0.13988 -0.07764 0.22913 1.17442 0.81415 0.77082 0.49347 0.86670 0.96681 0.75345 0.14124 0.16774 0.21249 0.51566 0.22813 0.51500 0.21397 0.48741 0.17625 0.51829 0.24557 0.51824 0.24531 0.47566 0.17058 0.51827 0.24597 0.50892 0.21232 0.51601 0.23534 0.51537 0.24493 0.51500 0.23618 1.9516 -1.2631 1.7145 2.8885 -59.8304 -100.3174 -109.6233 2.4396 -4.4450 3.5975 30.0933 -10.3937 -19.6996 2.4396 -4.4450 3.5975 84.9247 -5.9280 -3.1552 1.4702 -7.1688 -13.9472 6.9142 -6.6597 4.7105 -7.2072 -6458.6853 -766.6385 -238.7555 -64.4145 -124.0267 -66.3218 2.0426 3.3394 -29.5665 -1303.5192 -1557.4656 -182.7073 40.4493 -4.3567 -30.1186 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 0 230.1579999999999 AuxInfo=1/0/N:14,11,12,16,17,8,9,15,18,6,10,7,13,5,3,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:29O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s6;s5;s8;s9;s2s4s10;s11s12;s10;s15;s16;s5s17;s8;s9;s3;s11;s12;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834710 0.000000 2.301626 2.717036 0.000000 2.694678 2.317210 1.389670 0.000000 4.571295 3.639978 4.053025 2.665943 0.000000 2.447725 4.989548 2.455827 3.741051 6.290636 0.000000 1.275907 4.102090 1.386014 2.392809 4.829013 1.498042 0.000000 2.860987 6.346558 3.720402 4.871634 7.246323 1.418723 2.485313 0.000000 3.736457 4.901552 2.922323 4.308556 6.968192 1.420789 2.575469 2.450503 0.000000 4.901476 2.460477 3.701668 2.405802 1.371080 6.130200 4.795765 7.273163 6.541998 0.000000 4.268575 7.388600 4.902290 6.151500 8.608133 2.454468 3.795224 1.409657 2.827886 8.551691 0.000000 4.898126 6.193600 4.328742 5.716865 8.376361 2.454669 3.854719 2.824741 1.411066 7.940557 2.448041 0.000000 4.066017 1.279277 2.376606 1.372575 2.442767 4.831203 3.639591 6.074879 5.102774 1.498848 7.275615 6.487489 0.000000 5.115059 7.326564 5.149514 6.508877 9.110529 2.837079 4.333245 2.447193 2.449751 8.847379 1.414844 1.414724 7.455206 0.000000 6.292102 2.934364 4.891031 3.709071 2.451162 7.346675 6.092158 8.556667 7.592949 1.412840 9.787351 8.958738 2.521995 9.969305 0.000000 7.233617 4.343031 6.114455 4.829405 2.837272 8.552598 7.215832 9.691922 8.904912 2.424628 10.975153 10.288413 3.804615 11.247217 1.412403 0.000000 7.005573 5.115307 6.336256 4.959336 2.438762 8.673527 7.237640 9.674387 9.234252 2.766541 11.025265 10.642469 4.265008 11.466674 2.435550 1.414109 0.000000 5.755009 4.788448 5.411009 4.025119 1.359595 7.613423 6.135666 8.510483 8.324150 2.336937 9.890522 9.731673 3.690994 10.442627 2.780707 2.435965 1.416519 0.000000 2.487896 6.703757 4.000656 4.924525 7.036787 2.160985 2.635432 1.094822 3.431033 7.266599 2.191515 3.919205 6.229901 3.449819 8.616831 9.643972 9.469519 8.220410 0.000000 4.101642 4.085889 2.647696 3.954962 6.584142 2.200648 2.842529 3.454995 1.096573 5.974124 3.923859 2.160429 4.492292 3.431898 6.895363 8.252222 8.718362 7.937506 4.348045 0.000000 3.267033 2.280910 1.024903 2.024066 4.593899 2.739331 2.170803 4.126287 2.683270 3.945940 5.112259 4.039760 2.464438 5.080671 4.925136 6.257747 6.694667 5.942340 4.621327 2.074031 0.000000 4.914753 8.409720 5.858617 7.042299 9.395337 3.445167 4.658587 2.173508 3.923203 9.442664 1.095321 3.441511 8.224366 2.180320 10.716767 11.860652 11.827320 10.637081 2.528522 5.019116 6.145204 0.000000 5.865369 6.473538 4.992364 6.358951 9.015818 3.445444 4.744605 3.920005 2.173600 8.442180 3.441409 1.095296 6.955748 2.180073 9.341933 10.712173 11.187564 10.373798 5.014409 2.476914 4.509633 4.347949 0.000000 2.335273 3.259821 2.076146 1.028604 2.296121 4.042673 2.556609 4.952640 4.876321 2.599703 6.318904 6.259851 2.123879 6.878414 4.008748 4.898997 4.730245 3.580416 4.778678 4.701970 2.928659 7.103974 7.010627 0.000000 6.186006 8.312007 6.223591 7.591148 10.201873 3.932661 5.428657 3.440485 3.441447 9.914256 2.182012 2.179877 8.504705 1.095583 11.010021 12.304475 12.550307 11.536095 4.360023 4.330940 6.097913 2.514391 2.510958 7.973696 0.000000 6.744300 2.610484 5.030926 4.059980 3.418774 7.451616 6.342813 8.745146 7.494582 2.164758 9.886744 8.801878 2.712530 9.915289 1.093636 2.206138 3.448209 3.872448 8.935991 6.684910 4.838086 10.869264 9.063389 4.587524 10.914593 0.000000 8.292920 5.035904 7.057256 5.822584 3.932080 9.510051 8.215273 10.689010 9.772846 3.425754 11.945140 11.134614 4.699121 12.150734 2.181873 1.094813 2.184461 3.436021 10.682554 9.055322 7.103799 12.854583 11.490391 5.961684 13.191765 2.560638 0.000000 7.928216 6.198923 7.394992 6.010720 3.415602 9.698901 8.244108 10.654495 10.301239 3.860061 12.021588 11.710932 5.358053 12.507465 3.438404 2.191310 1.094205 2.180317 10.392715 9.802743 7.781076 12.793142 12.270996 5.707045 13.594991 4.376812 2.537937 0.000000 5.861494 5.709217 5.936509 4.595766 2.087821 7.949475 6.451649 8.699949 8.804151 3.312754 10.103840 10.194465 4.530442 10.784209 3.875570 3.439073 2.191842 1.095386 8.278602 8.531991 6.596675 10.764582 10.915351 3.937595 11.879242 4.966490 4.358642 2.527619 0.000000 1.5179346 0.1528869 0.1391248 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= 191 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7113 LenP2D= 23237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.01D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -815.313644478132 -815.133338128088 0.180306350044 -815.549406684393 -0.416068556305 -815.603607021378 -0.054200336985 -815.620663810314 -0.017056788935 -815.624658107813 -0.003994297500 -815.624878179180 -0.000220071367 -815.624916412937 -0.000038233757 -815.624921020143 -0.000004607205 -815.624884737602 0.000036282541 -815.624884714178 0.000000023424 -815.624884896947 -0.000000182768 -815.624884955223 -0.000000058277 -815.624884969616 -0.000000014393 -815.624884970659 -0.000000001043 -815.624884970692 -0.000000000033 -815.624884970699 -0.000000000006 -815.624884971 17 8.124191962660e+02 -4.226684749862e+03 1.436599450307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.67821548e-01 -4.96946499e-01 6.74522728e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022554687 0.050695816 -0.045006143 -0.024198613 -0.061840163 -0.019244188 -0.005821945 -0.016214331 -0.002776029 0.009925631 0.018608982 -0.010448769 -0.007503447 0.005192131 0.004268581 0.009471091 0.002624464 0.000396204 -0.010136129 -0.042922317 0.049770499 -0.001068482 0.009166181 -0.000008351 0.006540049 -0.007161007 0.000716364 -0.008461129 0.004555093 0.000872433 -0.006794075 0.007673519 0.001799404 -0.002853598 -0.010187234 -0.002096235 0.016001110 0.053814657 0.025044844 -0.010466467 -0.005048860 -0.000183750 -0.002929817 -0.008785610 -0.001603271 0.004663375 -0.011670001 -0.001693469 0.006196815 0.010469303 -0.000163732 0.002059412 0.006994739 0.000163862 0.001140052 0.002485961 0.000251693 0.003133914 -0.001438836 -0.000617322 -0.002902111 0.007101021 -0.000642031 -0.003234417 0.002484207 0.000873120 -0.000829192 -0.003917189 -0.000972592 0.005193135 -0.010166516 0.002112530 -0.003768520 -0.001398211 -0.000031644 -0.001839716 0.000187449 0.000129360 0.002112273 -0.001870597 -0.000319550 0.003602622 0.001782389 -0.000392451 0.000213494 -0.001215039 -0.000199366 0.061840163 0.015357529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.650427494062 -815.650460150979 -0.000032656917 -815.650460239926 -0.000000088946 -815.650460230587 0.000000009338 -815.650460295992 -0.000000065404 -815.650460298031 -0.000000002039 -815.650460298044 -0.000000000014 -815.650460298107 -0.000000000063 -815.650460298095 0.000000000013 -815.650460298 9 8.117810624606e+02 -4.189943196418e+03 1.418429973636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.13252 0.85920 0.97108 0.86821 1.28922 1.04066 1.04505 0.45770 0.24369 0.39514 1.13252 0.85921 0.97086 0.86539 1.28588 1.03418 1.05443 0.46146 0.24204 0.40140 1.15912 0.83111 0.82744 0.72643 0.87798 1.02432 1.20053 0.09783 0.13694 0.45892 1.15913 0.83109 0.83185 0.72068 0.87719 1.04402 1.18128 0.07539 0.14477 0.44033 1.15973 0.83035 0.88389 0.75974 1.09194 1.00779 0.83211 0.17200 0.03796 0.29014 1.17435 0.81393 0.75388 0.46270 0.89293 0.92020 0.79504 -0.06162 -0.24104 0.21836 1.17448 0.81405 0.78919 0.21817 0.90445 0.84214 0.76066 0.06937 0.05449 0.17560 1.17440 0.81403 0.75558 0.56643 0.91648 0.95100 0.73799 0.02599 0.18399 0.21760 1.17438 0.81405 0.75145 0.56007 0.93053 0.91504 0.76608 0.11512 0.07151 0.24084 1.17438 0.81394 0.76751 0.41678 0.92485 0.87134 0.78162 0.02653 -0.03426 0.22682 1.17442 0.81415 0.75640 0.52526 0.92930 0.92186 0.75447 0.05830 0.04386 0.24116 1.17441 0.81414 0.75579 0.52366 0.91038 0.93597 0.75867 -0.01375 0.14075 0.23662 1.17445 0.81408 0.78907 0.20067 0.90219 0.84686 0.76980 0.08721 0.04092 0.17254 1.17444 0.81416 0.75917 0.52418 0.93951 0.91028 0.74569 0.14043 -0.01394 0.23174 1.17438 0.81408 0.75764 0.53211 0.91276 0.96393 0.73755 -0.03813 0.18864 0.21683 1.17444 0.81416 0.76153 0.51445 0.94125 0.92695 0.72693 0.07712 0.01316 0.23020 1.17442 0.81418 0.75966 0.51038 0.94074 0.91814 0.74733 0.11606 -0.05699 0.23902 1.17443 0.81417 0.77110 0.49521 0.87158 0.96295 0.74674 0.13864 0.16562 0.21547 0.50926 0.21389 0.51792 0.26794 0.47787 0.17185 0.51519 0.25110 0.51534 0.25231 0.46168 0.15227 0.51521 0.25089 0.50739 0.21084 0.51383 0.23987 0.51264 0.25041 0.51551 0.23347 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.302450 -0.307378 -0.340615 -0.305737 -0.065644 0.271267 0.197402 -0.343480 -0.339060 0.030490 -0.219177 -0.236639 0.202190 -0.225651 -0.259798 -0.180177 -0.162954 -0.355920 0.276855 0.214138 0.350281 0.233703 0.232350 0.386051 0.233893 0.281772 0.246305 0.236959 0.251024 0.00000 6.52910928e-01 -4.02891454e-01 1.08035438e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6595 -1.0240 0.0275 1.9503 -57.0421 -106.3779 -109.0430 7.5599 -1.3055 1.5507 33.7789 -15.5570 -18.2220 7.5599 -1.3055 1.5507 81.3956 7.3564 -10.9422 -1.3921 2.2194 2.6419 4.8126 2.6426 -4.5516 -8.2486 -6778.9595 -940.0128 -125.2981 9.4562 -6.4304 44.0667 2.6696 60.6796 -7.8539 -1409.2537 -1660.3341 -185.7840 20.2397 13.9478 -16.8672 0 -815.6504603 6.202E-9 9.002E-6 25.1138054,-11.5662125,-13.5475929,5.6206066,-0.9705716,1.1528715 C01 [X(C13H11N3O2)] 0.6529109 -0.4028915 0.0108035 @ -0.000004420 -0.000014278 -0.000000804 -0.000007371 -0.000019467 0.000010598 0.000016588 -0.000002214 -0.000002618 -0.000025862 -0.000009131 0.000013223 -0.000002731 0.000002012 0.000008266 -0.000005114 0.000013902 0.000005958 0.000006871 0.000012653 -0.000006056 0.000017314 -0.000008611 -0.000005490 -0.000018980 -0.000019958 -0.000000212 -0.000007046 -0.000003494 0.000002082 -0.000011530 -0.000009287 -0.000000769 0.000016375 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AuxInfo=1/0/N:14,11,12,16,17,8,9,15,18,6,10,7,13,5,3,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:29O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s6;s5;s8;s9;s2s4s10;s11s12;s10;s15;s16;s5s17;s8;s9;s3;s11;s12;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000260063 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:14,11,12,16,17,8,9,15,18,6,10,7,13,5,3,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:29O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s6;s5;s8;s9;s2s4s10;s11s12;s10;s15;s16;s5s17;s8;s9;s3;s11;s12;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31566.inp" -scrdir="/scratch/" chk=000260063-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260063 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000032 0.000010 0.043569 0.011729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.524283e-09 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.0817292212 202 476 202 63 63 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 29 29 29 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 0 230.1579999999999 AuxInfo=1/0/N:14,11,12,16,17,8,9,15,18,6,10,7,13,5,3,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:29O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s6;s5;s8;s9;s2s4s10;s11s12;s10;s15;s16;s5s17;s8;s9;s3;s11;s12;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834709 0.000000 2.301626 2.717036 0.000000 2.694678 2.317210 1.389670 0.000000 4.571296 3.639977 4.053025 2.665942 0.000000 2.447726 4.989548 2.455827 3.741052 6.290637 0.000000 1.275907 4.102090 1.386015 2.392810 4.829014 1.498042 0.000000 2.860987 6.346558 3.720402 4.871634 7.246323 1.418723 2.485312 0.000000 3.736457 4.901552 2.922323 4.308556 6.968192 1.420788 2.575468 2.450502 0.000000 4.901475 2.460477 3.701668 2.405801 1.371080 6.130199 4.795765 7.273162 6.541997 0.000000 4.268576 7.388600 4.902290 6.151501 8.608134 2.454468 3.795224 1.409657 2.827886 8.551691 0.000000 4.898126 6.193601 4.328742 5.716866 8.376361 2.454668 3.854719 2.824741 1.411066 7.940557 2.448041 0.000000 4.066018 1.279277 2.376606 1.372576 2.442766 4.831203 3.639591 6.074879 5.102774 1.498848 7.275616 6.487489 0.000000 5.115059 7.326565 5.149514 6.508877 9.110530 2.837079 4.333245 2.447193 2.449752 8.847379 1.414844 1.414725 7.455206 0.000000 6.292102 2.934364 4.891031 3.709071 2.451161 7.346675 6.092158 8.556667 7.592949 1.412840 9.787352 8.958738 2.521995 9.969305 0.000000 7.233617 4.343031 6.114455 4.829405 2.837271 8.552598 7.215833 9.691922 8.904912 2.424629 10.975154 10.288413 3.804615 11.247218 1.412404 0.000000 7.005573 5.115306 6.336256 4.959336 2.438762 8.673527 7.237641 9.674386 9.234252 2.766541 11.025265 10.642469 4.265008 11.466674 2.435550 1.414108 0.000000 5.755009 4.788447 5.411009 4.025119 1.359595 7.613423 6.135667 8.510483 8.324149 2.336938 9.890523 9.731673 3.690994 10.442627 2.780707 2.435965 1.416520 0.000000 2.487897 6.703757 4.000656 4.924525 7.036787 2.160986 2.635432 1.094823 3.431033 7.266598 2.191515 3.919205 6.229902 3.449819 8.616831 9.643972 9.469520 8.220411 0.000000 4.101642 4.085889 2.647696 3.954963 6.584142 2.200647 2.842529 3.454994 1.096573 5.974124 3.923859 2.160429 4.492292 3.431898 6.895363 8.252222 8.718362 7.937506 4.348045 0.000000 3.267033 2.280911 1.024902 2.024066 4.593899 2.739331 2.170803 4.126287 2.683270 3.945939 5.112259 4.039760 2.464438 5.080672 4.925136 6.257747 6.694666 5.942340 4.621327 2.074031 0.000000 4.914754 8.409720 5.858617 7.042300 9.395338 3.445167 4.658586 2.173509 3.923202 9.442664 1.095321 3.441510 8.224366 2.180319 10.716767 11.860653 11.827321 10.637081 2.528522 5.019116 6.145204 0.000000 5.865369 6.473538 4.992363 6.358951 9.015818 3.445443 4.744604 3.920004 2.173600 8.442179 3.441409 1.095295 6.955748 2.180073 9.341933 10.712174 11.187563 10.373798 5.014408 2.476913 4.509633 4.347948 0.000000 2.335273 3.259821 2.076146 1.028604 2.296122 4.042673 2.556609 4.952640 4.876320 2.599703 6.318904 6.259850 2.123879 6.878414 4.008748 4.898997 4.730246 3.580417 4.778678 4.701969 2.928658 7.103974 7.010626 0.000000 6.186007 8.312007 6.223591 7.591148 10.201874 3.932661 5.428657 3.440485 3.441448 9.914256 2.182012 2.179877 8.504705 1.095583 11.010021 12.304476 12.550307 11.536095 4.360023 4.330940 6.097913 2.514391 2.510958 7.973696 0.000000 6.744300 2.610484 5.030926 4.059980 3.418774 7.451617 6.342814 8.745146 7.494582 2.164758 9.886744 8.801879 2.712530 9.915290 1.093636 2.206139 3.448208 3.872448 8.935992 6.684911 4.838086 10.869265 9.063389 4.587524 10.914594 0.000000 8.292919 5.035903 7.057256 5.822584 3.932079 9.510051 8.215273 10.689009 9.772845 3.425754 11.945140 11.134614 4.699120 12.150734 2.181872 1.094813 2.184460 3.436021 10.682555 9.055322 7.103799 12.854583 11.490390 5.961685 13.191765 2.560638 0.000000 7.928216 6.198922 7.394991 6.010719 3.415602 9.698900 8.244107 10.654494 10.301238 3.860061 12.021588 11.710931 5.358052 12.507465 3.438404 2.191309 1.094204 2.180316 10.392715 9.802742 7.781075 12.793142 12.270995 5.707045 13.594991 4.376811 2.537937 0.000000 5.861493 5.709216 5.936508 4.595766 2.087821 7.949475 6.451649 8.699949 8.804151 3.312754 10.103839 10.194464 4.530442 10.784209 3.875570 3.439073 2.191843 1.095386 8.278602 8.531990 6.596674 10.764582 10.915350 3.937595 11.879242 4.966490 4.358642 2.527619 0.000000 C13H11N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:14,11,12,16,17,8,9,15,18,6,10,7,13,5,3,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:29O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s6;s5;s8;s9;s2s4s10;s11s12;s10;s15;s16;s5s17;s8;s9;s3;s11;s12;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5179350 0.1528869 0.1391248 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= 8515 NPrTT= 44367 LenC2= 7113 LenP2D= 23237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.01D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -815.313598273752 -814.966095713146 0.347502560606 -815.434669599284 -0.468573886138 -815.643574338275 -0.208904738991 -815.644674667371 -0.001100329096 -815.650096318336 -0.005421650965 -815.650328853111 -0.000232534775 -815.650443598359 -0.000114745248 -815.650466720873 -0.000023122514 -815.650469230310 -0.000002509437 -815.650457340414 0.000011889896 -815.650457247200 0.000000093214 -815.650457564085 -0.000000316885 -815.650457602629 -0.000000038545 -815.650457635929 -0.000000033300 -815.650457637586 -0.000000001657 -815.650457637628 -0.000000000042 -815.650457637677 -0.000000000048 -815.650457637651 0.000000000025 -815.650457638 19 8.117810719129e+02 -4.189943243250e+03 1.418429984479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388178. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 7.18D+02 1.51D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 2.18D+02 2.61D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 1.02D+00 8.95D-02. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 6.27D-04 2.57D-03. 75 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 1.12D-07 2.81D-05. 15 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 1.24D-11 3.37D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 1.81D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 440 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.206 4.277 173.666 1.795 1.518 65.191 506.426 27.037 431.481 3.985 1.474 97.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1438.500S 2018-02-20T11:24:49.000+01:00 -18.74785 -18.74237 -14.07635 -14.07355 -14.02359 -10.01364 -10.01360 -9.96760 -9.95789 -9.94388 -9.93791 -9.93446 -9.93278 -9.92619 -9.92111 -9.92070 -9.91787 -9.91566 -0.99400 -0.95204 -0.90834 -0.88998 -0.79762 -0.78219 -0.75057 -0.72209 -0.69812 -0.68828 -0.62735 -0.59864 -0.59196 -0.58107 -0.56181 -0.54395 -0.50299 -0.49303 -0.48220 -0.46048 -0.44570 -0.43668 -0.42249 -0.41444 -0.41138 -0.39711 -0.38673 -0.38500 -0.37582 -0.37093 -0.35990 -0.35629 -0.34400 -0.33022 -0.32429 -0.31207 -0.28844 -0.27981 -0.25502 -0.24129 -0.24087 -0.23683 -0.22416 -0.21494 -0.19725 -0.10097 -0.08010 -0.07279 -0.04983 -0.00523 0.01179 0.04646 0.08007 0.08235 0.09836 0.09941 0.10222 0.10755 0.11306 0.11890 0.12551 0.13366 0.14021 0.15380 0.16039 0.17581 0.18443 0.19148 0.19950 0.20264 0.20647 0.22479 0.23372 0.24297 0.24643 0.25463 0.25727 0.26843 0.27239 0.27982 0.28367 0.28952 0.29554 0.30922 0.31374 0.32237 0.32629 0.33652 0.34590 0.34665 0.35427 0.35580 0.36452 0.36842 0.37137 0.37299 0.38109 0.38732 0.38951 0.39610 0.40101 0.40864 0.41109 0.42229 0.42460 0.43252 0.45034 0.45869 0.46926 0.47456 0.48786 0.52180 0.53647 0.54925 0.55070 0.56339 0.57034 0.58129 0.58992 0.60419 0.61396 0.61613 0.64000 0.65034 0.65365 0.65939 0.68750 0.70817 0.73529 0.73809 0.75380 0.76670 0.78219 0.80120 0.84998 0.86124 0.87174 0.87969 0.89659 0.90881 0.92319 0.93212 0.93936 0.95997 0.97875 0.99109 1.02996 1.04401 1.06933 1.07503 1.11933 1.12474 1.14200 1.16607 1.19535 1.24492 1.26339 1.28809 1.30395 1.32025 1.40975 1.46115 1.46964 1.50735 1.68311 1.70169 22.26720 22.27849 22.44162 22.48550 22.50285 22.54194 22.57798 22.58763 22.62048 22.65165 22.66758 22.71509 22.76310 31.42192 31.51297 31.52066 41.54443 41.55726 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.302446 -0.307371 -0.340609 -0.305734 -0.065641 0.271288 0.197385 -0.343465 -0.339085 0.030487 -0.219183 -0.236636 0.202180 -0.225653 -0.259799 -0.180167 -0.162958 -0.355920 0.276852 0.214142 0.350281 0.233704 0.232349 0.386051 0.233896 0.281769 0.246300 0.236962 0.251022 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 15 16 17 18 O O N N N C C C C C C C C C C C C C -0.302446 -0.307371 0.009671 0.080317 -0.065641 0.271288 0.197385 -0.066612 -0.124942 0.030487 0.014521 -0.004287 0.202180 0.008243 0.021970 0.066133 0.074003 -0.104899 0.00000 6.50752455e-01 4.05739185e-01 -2.50763658e-02 3.18205716e+02 4.27666910e+00 1.73666322e+02 1.79481336e+00 1.51810601e+00 6.51912730e+01 -9.0244 -0.0006 -0.0006 -0.0006 3.4173 3.6314 12.1757 31.6903 46.5324 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 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 11.8442 31.6725 46.5107 58.8631 111.8493 121.0493 134.5385 180.2795 222.0411 238.2224 291.8923 307.7249 388.5406 399.2206 405.0260 435.8452 454.3105 465.9604 515.5903 589.8928 614.6834 614.8075 663.3451 669.1551 681.7179 691.2767 698.0760 747.7614 759.2732 790.2988 803.6482 809.6716 851.6259 917.5472 930.3589 935.1119 970.4789 970.9555 985.5334 989.2142 1008.2925 1012.7533 1022.9566 1029.4187 1049.0427 1083.9137 1086.9344 1108.8922 1161.1074 1174.1108 1192.6648 1202.4968 1246.0358 1272.2645 1290.5537 1322.5175 1330.6491 1386.6679 1405.6377 1425.9518 1436.2278 1456.6293 1485.0586 1525.8641 1540.9788 1563.3307 1581.7542 1587.0959 1606.4074 1613.5126 3122.5418 3134.2233 3138.7185 3147.4877 3149.9032 3160.0139 3169.5010 3171.3017 3180.4617 3468.1657 3506.2551 4.0226 6.3215 5.9568 5.9502 7.8916 6.4203 5.2748 5.4097 6.5998 6.3042 5.7357 8.4569 6.8810 2.8791 3.3217 4.5785 4.6104 4.7194 5.8465 1.2268 6.3037 7.2641 6.6066 4.4716 3.4071 6.7070 1.6831 1.4137 1.3170 2.1640 7.5177 2.3989 1.2562 1.3111 5.5208 1.4696 1.4543 6.9870 1.3925 5.9384 1.3399 1.3425 2.7415 2.4727 2.5316 1.6213 1.6565 2.2922 1.0809 1.0618 1.1670 2.1646 2.6937 2.1552 1.6743 1.4382 5.4105 8.5460 2.3313 2.1220 2.2877 2.7050 2.4393 2.5760 7.1465 6.1863 5.8764 7.6920 7.8536 6.1092 1.0872 1.0873 1.0881 1.0921 1.0907 1.0958 1.0953 1.1009 1.1006 1.0799 1.0783 0.0003 0.0037 0.0076 0.0121 0.0582 0.0554 0.0563 0.1036 0.1917 0.2108 0.2879 0.4718 0.6120 0.2704 0.3211 0.5124 0.5607 0.6037 0.9157 0.2515 1.4033 1.6177 1.7128 1.1797 0.9329 1.8883 0.4832 0.4657 0.4473 0.7963 2.8607 0.9266 0.5368 0.6503 2.8155 0.7571 0.8070 3.8810 0.7969 3.4237 0.8026 0.8113 1.6903 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