Gaussian 09 GINC-KIMIK2033 CBGUSER 000296114 EM64L-G09RevD.01 17-Apr-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 237.60419999999988 0 1 AuxInfo=1/0/N:13,14,15,16,12,10,17,8,7,11,9,1,6,4,2,3,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.2/rA:25ClN2NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;s4;s2;s2s5s7;s8;s3s6s7;s4s8;s10;s10;s13;s14;s1s15s16;s12;s3;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12474.inp" -scrdir="/scratch/" chk=000296114.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 000296114 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 10 10 12 13 13 14 14 15 15 16 16 17 8 9 5 11 19 7 12 9 11 24 25 9 11 10 12 13 14 18 15 20 16 21 17 22 17 23 1.7263 1.3238 1.399 1.379 1.4026 1.0106 1.375 1.3212 1.3622 1.3736 1.0092 0.9997 1.4734 1.4219 1.4847 1.4714 1.403 1.403 1.0947 1.3971 1.0907 1.3971 1.0907 1.397 1.09 1.397 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 11 7 3 11 11 24 4 4 9 2 2 10 2 2 5 8 8 13 3 3 6 4 4 8 10 10 15 10 10 16 13 13 17 14 14 17 1 1 15 2 3 3 3 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 9 11 19 19 12 9 24 25 25 9 11 11 10 12 12 5 7 7 13 14 14 6 7 7 8 18 18 15 20 20 16 21 21 17 22 22 17 23 23 15 16 16 115.1158 113.418 118.7047 127.8773 115.1961 105.5024 118.5089 122.5245 118.9667 122.7759 132.003 105.2211 118.4095 123.7541 117.8364 129.2386 120.2909 110.4705 119.6846 119.686 120.628 125.2413 105.388 129.3707 122.8672 118.418 118.7148 119.8622 120.0834 120.0522 119.8622 120.0833 120.0522 118.7093 120.6307 120.6593 118.7091 120.6307 120.6594 118.8877 118.8878 122.2244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 11 19 5 5 19 19 12 12 7 7 3 3 24 24 25 25 4 4 11 11 4 4 9 9 2 2 12 12 2 2 10 10 8 8 14 14 8 8 13 13 10 10 20 20 10 10 21 21 13 13 22 22 14 14 23 23 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 9 9 5 5 11 11 11 11 7 7 12 12 9 9 11 11 11 11 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 12 5 7 9 9 6 7 6 7 9 11 8 18 2 7 3 7 3 7 2 5 2 5 3 6 3 6 13 14 13 14 4 18 4 18 15 20 15 20 16 21 16 21 17 22 17 22 17 23 17 23 1 16 1 16 1 15 1 15 -179.984 0.0077 -179.9945 -0.0084 -0.006 179.9962 -179.9949 0.0002 0.0027 179.9977 -0.0005 -179.9966 -0.0006 179.9849 179.9965 0.0092 -179.9989 0.0073 -0.0162 179.99 0.0052 179.9937 -179.9978 -0.0093 -179.9981 -0.0034 0.0052 180.0 -90.248 90.183 89.7598 -89.8092 -0.0034 -179.9888 179.9884 0.0029 -178.8202 1.7219 0.7448 -178.7132 178.8202 -1.7229 -0.7447 178.7122 -0.2231 -179.9113 179.235 -0.4532 0.223 179.9116 -179.2341 0.4546 179.766 -0.3017 -0.5459 179.3864 -179.766 0.3017 0.5455 -179.3868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38606 LenC2= 6425 LenP2D= 21502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.98D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00967 0.01389 0.01448 0.01587 0.01612 0.01634 0.01684 0.01717 0.01789 0.01842 0.01861 0.02041 0.02041 0.02059 0.02084 0.02092 0.02111 0.02127 0.02127 0.02128 0.02128 0.02351 0.13631 0.15999 0.16000 0.16000 0.16000 0.16003 0.16048 0.16126 0.18305 0.22000 0.23267 0.23413 0.24404 0.24923 0.24996 0.25000 0.25000 0.25005 0.25471 0.28405 0.31011 0.32519 0.34264 0.34328 0.34737 0.34743 0.34817 0.34842 0.35127 0.40467 0.41771 0.41896 0.43592 0.43861 0.45043 0.45329 0.45859 0.46113 0.46114 0.46613 0.47527 0.48338 0.48784 0.50445 0.53925 0.58169 0.59377 RFO step: Lambda=-1.32982863D-05. 1 2 3 0.00271184 0.00000545 0.00000000 0.00000313 0.00000031 0.00000031 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 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 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 3.45433 2.55886 2.61015 2.68283 2.60514 1.92415 2.58935 2.55428 2.59093 2.59830 1.92343 1.91944 2.75077 2.68724 2.83649 2.75134 2.67876 2.67877 2.06775 2.66958 2.06997 2.66958 2.06997 2.66057 2.06750 2.66057 2.06750 1.99591 2.02257 2.03573 2.22489 1.98414 1.76950 2.05060 2.15266 2.07992 2.16164 2.27584 1.84570 2.06370 2.15262 2.06687 2.19637 2.12088 1.96594 2.10321 2.10320 2.07665 2.21102 1.82107 2.25110 2.15118 2.04857 2.08344 2.10983 2.09193 2.08137 2.10983 2.09191 2.08139 2.07161 2.10794 2.10363 2.07161 2.10794 2.10363 2.07816 2.07817 2.12685 -3.14152 -0.00002 3.14155 0.00001 0.00006 -3.14155 3.14159 -0.00002 0.00002 3.14159 -0.00002 3.14156 0.00000 3.14153 3.14157 -0.00007 -3.14157 0.00005 -0.00015 3.14146 0.00001 -3.14154 -3.14157 0.00007 3.14158 -0.00003 -0.00003 3.14155 -1.58211 1.57721 1.55957 -1.56429 0.00002 -3.14151 3.14151 -0.00001 -3.12574 0.02740 -0.00161 -3.13166 3.12571 -0.02742 0.00158 3.13164 0.00244 -3.13639 3.13256 -0.00627 -0.00239 3.13643 -3.13251 0.00631 3.13921 -0.00331 -0.00515 3.13552 -3.13923 0.00329 0.00513 -3.13554 -0.00076 0.00004 0.00099 0.00072 -0.00025 -0.00014 -0.00038 0.00010 0.00003 -0.00019 -0.00019 -0.00030 0.00031 0.00056 0.00003 -0.00021 -0.00035 -0.00036 0.00000 0.00046 -0.00011 0.00046 -0.00011 -0.00030 -0.00026 -0.00030 -0.00026 0.00015 -0.00054 0.00007 0.00047 0.00045 0.00063 -0.00010 0.00005 0.00005 -0.00017 0.00003 0.00014 -0.00027 -0.00009 0.00037 0.00080 -0.00030 -0.00050 -0.00013 -0.00013 0.00026 0.00048 0.00026 -0.00074 -0.00003 -0.00006 0.00009 -0.00011 -0.00012 0.00023 -0.00011 -0.00012 0.00023 -0.00016 0.00012 0.00004 -0.00016 0.00012 0.00004 -0.00014 -0.00014 0.00028 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 -0.00005 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00002 0.00004 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00030 0.00011 -0.00004 0.00025 -0.00012 -0.00003 -0.00006 0.00012 0.00012 0.00000 -0.00001 -0.00005 -0.00005 0.00004 -0.00009 -0.00017 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00010 -0.00003 -0.00010 -0.00003 -0.00006 0.00011 -0.00018 0.00007 -0.00008 -0.00021 -0.00001 0.00001 -0.00001 0.00009 -0.00008 -0.00001 -0.00012 0.00005 0.00007 -0.00012 0.00000 0.00012 -0.00002 -0.00002 0.00003 0.00016 -0.00001 -0.00015 0.00001 -0.00012 0.00011 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00012 0.00004 0.00008 -0.00012 0.00004 0.00008 -0.00010 -0.00010 0.00020 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 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00133 0.00041 0.00212 0.00202 -0.00082 -0.00034 -0.00091 0.00044 0.00017 -0.00034 -0.00038 -0.00061 0.00082 0.00118 0.00009 -0.00095 -0.00077 -0.00078 -0.00001 0.00109 -0.00031 0.00109 -0.00031 -0.00072 -0.00079 -0.00071 -0.00079 0.00074 -0.00166 -0.00072 0.00238 0.00132 0.00188 -0.00063 0.00034 0.00029 -0.00043 -0.00011 0.00054 -0.00129 -0.00032 0.00161 0.00265 -0.00104 -0.00161 -0.00047 -0.00048 0.00100 0.00236 0.00086 -0.00322 -0.00028 -0.00055 0.00083 -0.00040 -0.00088 0.00128 -0.00040 -0.00090 0.00129 -0.00080 0.00064 0.00017 -0.00080 0.00063 0.00017 -0.00070 -0.00070 0.00141 0.00001 -0.00001 0.00012 -0.00002 -0.00014 -0.00008 0.00006 0.00005 -0.00001 -0.00002 -0.00002 0.00007 -0.00002 -0.00001 0.00004 0.00018 -0.00001 0.00000 0.00002 0.00003 0.00004 -0.00009 -0.00003 -0.00016 -0.00001 -0.00002 0.00006 0.00005 -0.00057 -0.00352 -0.00054 -0.00350 0.00003 0.00003 0.00001 0.00000 -0.00260 -0.00183 0.00030 0.00107 0.00258 0.00180 -0.00032 -0.00110 -0.00005 0.00017 -0.00083 -0.00061 0.00010 -0.00014 0.00088 0.00065 -0.00049 -0.00019 -0.00071 -0.00041 0.00047 0.00017 0.00071 0.00040 -0.00103 0.00052 0.00207 0.00227 -0.00094 -0.00037 -0.00097 0.00057 0.00029 -0.00035 -0.00039 -0.00066 0.00077 0.00122 0.00001 -0.00113 -0.00081 -0.00081 -0.00003 0.00106 -0.00032 0.00105 -0.00032 -0.00082 -0.00082 -0.00081 -0.00082 0.00068 -0.00155 -0.00091 0.00245 0.00124 0.00167 -0.00064 0.00036 0.00028 -0.00034 -0.00019 0.00053 -0.00140 -0.00027 0.00167 0.00253 -0.00104 -0.00149 -0.00049 -0.00050 0.00103 0.00253 0.00084 -0.00337 -0.00027 -0.00067 0.00094 -0.00040 -0.00086 0.00125 -0.00040 -0.00088 0.00127 -0.00093 0.00067 0.00025 -0.00092 0.00067 0.00025 -0.00081 -0.00080 0.00161 0.00002 -0.00001 0.00012 -0.00002 -0.00014 -0.00008 0.00006 0.00005 -0.00001 -0.00002 -0.00002 0.00007 -0.00002 -0.00001 0.00004 0.00017 -0.00001 0.00000 0.00002 0.00003 0.00004 -0.00009 -0.00003 -0.00015 -0.00001 -0.00002 0.00006 0.00005 -0.00057 -0.00357 -0.00055 -0.00354 0.00003 0.00003 0.00000 0.00000 -0.00261 -0.00187 0.00032 0.00107 0.00259 0.00184 -0.00035 -0.00110 -0.00007 0.00015 -0.00082 -0.00061 0.00011 -0.00012 0.00088 0.00064 -0.00048 -0.00018 -0.00069 -0.00040 0.00046 0.00016 0.00069 0.00039 3.45329 2.55938 2.61223 2.68510 2.60420 1.92378 2.58838 2.55485 2.59122 2.59796 1.92304 1.91878 2.75154 2.68846 2.83650 2.75021 2.67796 2.67796 2.06772 2.67064 2.06966 2.67063 2.06965 2.65975 2.06668 2.65976 2.06668 1.99659 2.02103 2.03482 2.22734 1.98537 1.77117 2.04996 2.15302 2.08021 2.16130 2.27566 1.84623 2.06229 2.15235 2.06854 2.19890 2.11984 1.96444 2.10272 2.10270 2.07768 2.21355 1.82191 2.24772 2.15091 2.04790 2.08438 2.10943 2.09106 2.08262 2.10943 2.09104 2.08265 2.07068 2.10862 2.10388 2.07069 2.10861 2.10388 2.07736 2.07737 2.12846 -3.14150 -0.00003 -3.14151 -0.00001 -0.00008 3.14155 -3.14154 0.00003 0.00001 3.14157 -0.00003 -3.14155 -0.00001 3.14152 -3.14158 0.00010 -3.14158 0.00005 -0.00013 3.14149 0.00005 3.14156 3.14159 -0.00009 3.14156 -0.00005 0.00003 -3.14158 -1.58269 1.57365 1.55903 -1.56783 0.00005 -3.14148 3.14152 -0.00001 -3.12835 0.02553 -0.00129 -3.13059 3.12830 -0.02559 0.00124 3.13054 0.00237 -3.13624 3.13173 -0.00687 -0.00228 3.13631 -3.13163 0.00695 3.13873 -0.00349 -0.00584 3.13512 -3.13877 0.00345 0.00582 -3.13515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000992 0.000244 0.009294 0.002713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.220696e-05 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 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 10 10 12 13 13 14 14 15 15 16 16 17 8 9 5 11 19 7 12 9 11 24 25 9 11 10 12 13 14 18 15 20 16 21 17 22 17 23 1.828 1.3541 1.3812 1.4197 1.3786 1.0182 1.3702 1.3517 1.3711 1.375 1.0178 1.0157 1.4556 1.422 1.501 1.4559 1.4175 1.4175 1.0942 1.4127 1.0954 1.4127 1.0954 1.4079 1.0941 1.4079 1.0941 -DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003 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 8 5 5 11 7 3 11 11 24 4 4 9 2 2 10 2 2 5 8 8 13 3 3 6 4 4 8 10 10 15 10 10 16 13 13 17 14 14 17 1 1 15 2 3 3 3 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 9 11 19 19 12 9 24 25 25 9 11 11 10 12 12 5 7 7 13 14 14 6 7 7 8 18 18 15 20 20 16 21 21 17 22 22 17 23 23 15 16 16 114.3574 115.885 116.6385 127.4766 113.6826 101.3849 117.4906 123.3386 119.1709 123.8529 130.3962 105.7509 118.241 123.3362 118.4228 125.8427 121.5175 112.6398 120.5049 120.5045 118.983 126.6823 104.3394 128.9783 123.2533 117.3744 119.3722 120.8842 119.8587 119.2538 120.8842 119.8579 119.2547 118.6943 120.7763 120.5292 118.6943 120.7762 120.5292 119.07 119.0703 121.8597 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003 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 9 9 8 8 11 19 5 5 19 19 12 12 7 7 3 3 24 24 25 25 4 4 11 11 4 4 9 9 2 2 12 12 2 2 10 10 8 8 14 14 8 8 13 13 10 10 20 20 10 10 21 21 13 13 22 22 14 14 23 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 9 9 5 5 11 11 11 11 7 7 12 12 9 9 11 11 11 11 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 12 5 7 9 9 6 7 6 7 9 11 8 18 2 7 3 7 3 7 2 5 2 5 3 6 3 6 13 14 13 14 4 18 4 18 15 20 15 20 16 21 16 21 17 22 17 22 17 23 17 23 1 16 1 16 1 15 1 -179.9957 -0.0013 -180.0025 0.0005 0.0035 180.0025 -180.0002 -0.0013 0.0009 179.9999 -0.0009 -180.0016 0.0001 179.9963 -180.0016 -0.0043 -179.9986 0.0027 -0.0088 179.9925 0.0007 180.0033 180.0012 0.0038 179.9992 -0.0019 -0.0014 -180.0025 -90.6485 90.3676 89.3569 -89.6271 0.0011 -179.995 179.9955 -0.0007 -179.0915 1.5698 -0.0922 -179.431 179.09 -1.5713 0.0908 179.4295 0.1397 -179.7017 179.4824 -0.359 -0.1369 179.7043 -179.4795 0.3616 179.8632 -0.1897 -0.295 179.6521 -179.8646 0.1883 0.2938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.60419999999988 AuxInfo=1/0/N:13,14,15,16,12,10,17,8,7,11,9,1,6,4,2,3,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.2/rA:25ClN2NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;s4;s2;s2s5s7;s8;s3s6s7;s4s8;s10;s10;s13;s14;s1s15s16;s12;s3;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.723309 0.000000 10.269326 3.558338 0.000000 8.091086 2.923897 3.606030 0.000000 9.184342 2.494791 1.378974 3.629717 0.000000 11.157254 4.935197 2.465190 3.213642 3.636477 0.000000 8.673635 2.491507 2.246670 1.375040 2.330323 2.527166 0.000000 5.977572 1.323769 4.423995 2.453640 3.611931 5.218811 2.705073 0.000000 8.087994 1.399033 2.182059 2.501033 1.362225 3.653895 1.473393 2.298221 0.000000 4.493037 2.413906 5.846005 3.764699 4.899243 6.689844 4.186355 1.484720 3.674762 0.000000 10.065425 3.629261 1.402556 2.555277 2.325099 1.373577 1.421949 4.087855 2.300638 5.572452 0.000000 6.774697 2.466112 4.449812 1.321185 4.073543 4.497989 2.276632 1.471359 2.735464 2.531687 3.663138 0.000000 3.989037 3.278103 6.635289 4.579753 5.670335 7.479701 5.030051 2.497187 4.512625 1.402993 6.384844 3.373783 0.000000 3.989037 3.277632 6.634753 4.579983 5.669702 7.479535 5.029895 2.497207 4.512127 1.402995 6.384548 3.374209 2.437709 0.000000 2.694783 4.540420 7.988605 5.878049 6.967284 8.852420 6.393120 3.779912 5.842202 2.423272 7.761458 4.613965 1.397104 2.813452 0.000000 2.694781 4.540083 7.988162 5.878232 6.966770 8.852282 6.393000 3.779928 5.841819 2.423277 7.761218 4.614282 2.813456 1.397107 2.446403 0.000000 1.726269 5.028473 8.560377 6.403055 7.507774 9.438514 6.948956 4.251377 6.378333 2.766783 8.339211 5.095508 2.403911 2.403908 1.397041 1.397037 0.000000 6.424975 3.422703 5.500483 2.078585 5.168242 5.266823 3.280824 2.216079 3.828140 2.713634 4.605361 1.094707 3.389557 3.390223 4.434414 4.434929 4.847514 0.000000 11.189098 4.465890 1.010631 4.574862 2.064377 2.834233 3.234969 5.406594 3.130831 6.805545 2.174651 5.458329 7.571897 7.571291 8.915503 8.914990 9.491670 6.503480 0.000000 4.854942 3.330490 6.361471 4.465331 5.469098 7.170816 4.842434 2.707387 4.379679 2.166090 6.113317 3.433053 1.090653 3.424271 2.160459 3.904009 3.397175 3.549574 7.268478 0.000000 4.854945 3.329662 6.360475 4.465751 5.467926 7.170508 4.842145 2.707417 4.378762 2.166093 6.112767 3.433800 3.424272 1.090655 3.904007 2.160464 3.397175 3.550711 7.267350 4.322135 0.000000 2.845294 5.362507 8.710905 6.647982 7.697459 9.565518 7.161573 4.661129 6.619353 3.416161 8.496865 5.429451 2.166024 3.903343 1.089965 3.430752 2.166268 5.213692 9.616373 2.498650 4.993884 0.000000 2.845296 5.362001 8.710185 6.648265 7.696635 9.565289 7.161381 4.661151 6.618754 3.416167 8.496473 5.429923 3.903348 2.166028 3.430755 1.089966 2.166267 5.214463 9.615529 4.993887 2.498655 4.325553 0.000000 11.085770 5.256907 3.351198 2.996423 4.379099 1.009236 2.765441 5.289104 4.120253 6.704813 2.056352 4.316944 7.475582 7.475573 8.817475 8.817471 9.391196 4.910308 3.823458 7.183750 7.183735 9.522383 9.522373 0.000000 12.088022 5.716539 2.737145 4.206680 4.070132 0.999672 3.418356 6.123340 4.367905 7.604365 2.088686 5.479066 8.386830 8.386530 9.768361 9.768106 10.364742 6.265307 2.738964 8.047299 8.046741 10.469189 10.468764 1.730644 0.000000 1.8189861 0.1556276 0.1511126 -14.01209 -10.00690 -9.95992 -9.95970 -9.95536 -9.94290 -9.94199 -9.91903 -9.91584 -9.91582 -9.91478 -9.91476 -9.18495 -7.01018 -6.99688 -6.99628 -0.98102 -0.90291 -0.87517 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70372 -14.09056 -14.04332 -14.02227 -14.02087 -14.01209 -10.00690 -9.95992 -9.95970 -9.95536 -9.94290 -9.94199 -9.91903 -9.91584 -9.91582 -9.91478 -9.91476 -9.18495 -7.01018 -6.99688 -6.99628 -0.98102 -0.90291 -0.87517 -0.84552 -0.82907 -0.77839 -0.75457 -0.71617 -0.69419 -0.68637 -0.62826 -0.59549 -0.56775 -0.55729 -0.54393 -0.53903 -0.51509 -0.48341 -0.45767 -0.45548 -0.45024 -0.43483 -0.42153 -0.41792 -0.39108 -0.39099 -0.37802 -0.35898 -0.35858 -0.32869 -0.32618 -0.32145 -0.29612 -0.28600 -0.26930 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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 N 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 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 0.74381 1.22405 0.97426 1.01008 1.08623 0.92518 1.78317 1.80230 1.80361 0.22827 0.22765 0.22690 0.68140 0.91464 0.93838 0.52362 0.96627 0.95469 1.15978 0.83023 0.89281 0.75464 0.96375 1.12975 0.82224 -0.07453 0.16331 0.25970 1.15921 0.83111 0.83906 0.69929 0.97273 0.95750 1.15596 0.15000 0.16760 0.44606 1.15973 0.83034 0.88856 0.72806 0.99282 1.12526 0.81298 -0.08226 0.22211 0.26884 1.15994 0.83010 0.90166 0.80033 0.78784 1.10378 0.95691 -0.07921 0.25381 0.30200 1.15895 0.83148 0.81211 0.72574 0.96907 0.98157 1.23203 0.16500 0.21538 0.54406 1.17418 0.81422 0.75477 0.34795 0.88765 0.87823 0.87888 -0.02981 0.18432 0.26126 1.17437 0.81390 0.76707 0.43784 0.92767 0.88593 0.76357 -0.11477 0.05648 0.26619 1.17428 0.81417 0.76899 0.35588 0.87759 0.87445 0.83759 0.01825 0.23217 0.22137 1.17430 0.81383 0.75487 0.42655 0.90893 0.79030 0.92505 -0.13485 0.20581 -0.22306 1.17432 0.81421 0.76555 0.22683 0.91373 0.80672 0.84469 0.04506 -0.04866 0.17760 1.17437 0.81409 0.76436 0.51992 0.88431 0.93576 0.77824 0.12668 0.20567 0.22574 1.17438 0.81399 0.75525 0.53746 0.92402 0.75951 0.93925 0.06438 0.23648 0.16352 1.17438 0.81399 0.75525 0.53747 0.92403 0.75950 0.93925 0.06445 0.23649 0.16346 1.17435 0.81406 0.75328 0.50180 0.92815 0.77507 0.92795 0.02925 0.22590 0.07699 1.17435 0.81406 0.75328 0.50179 0.92814 0.77507 0.92796 0.02918 0.22590 0.07704 1.17438 0.81398 0.75569 0.60415 0.79154 0.83641 0.96820 -0.06711 0.25281 0.01323 0.51501 0.22836 0.49391 0.16779 0.51603 0.23180 0.51602 0.23180 0.51395 0.22912 0.51395 0.22912 0.48807 0.15957 0.49934 0.18353 6.3986 2.8144 -0.0012 6.9902 -67.3088 -113.2444 -98.8347 2.4971 0.0046 0.0075 25.8205 -20.1151 -5.7054 2.4971 0.0046 0.0075 493.0907 19.6373 0.0227 50.6811 4.0846 0.0229 8.9472 -2.5962 -0.0103 -0.0184 -6338.2419 -625.0762 -321.9501 39.5517 0.2571 66.0412 0.1679 0.0683 0.1997 -1323.6675 -1330.7130 -171.6439 -0.0198 -0.0142 2.9012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.60419999999988 AuxInfo=1/0/N:13,14,15,16,12,10,17,8,7,11,9,1,6,4,2,3,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.2/rA:25ClN2NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;s4;s2;s2s5s7;s8;s3s6s7;s4s8;s10;s10;s13;s14;s1s15s16;s12;s3;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.902099 0.000000 10.405495 3.515589 0.000000 8.291041 2.941263 3.562392 0.000000 9.309447 2.450598 1.419694 3.649726 0.000000 11.318100 4.917896 2.460826 3.175014 3.689849 0.000000 8.839553 2.475643 2.212165 1.370223 2.352702 2.524375 0.000000 6.145190 1.354093 4.400872 2.470832 3.608390 5.208484 2.700660 0.000000 8.246948 1.381233 2.159585 2.493712 1.371061 3.646046 1.455645 2.298719 0.000000 4.644314 2.451544 5.836334 3.805485 4.895357 6.696831 4.199268 1.501006 3.687488 0.000000 10.231752 3.613209 1.378580 2.534795 2.371681 1.374964 1.422026 4.086791 2.294530 5.587451 0.000000 6.944040 2.473904 4.419609 1.351669 4.079645 4.488619 2.278679 1.455945 2.724188 2.540308 3.663587 0.000000 4.110307 3.336869 6.651190 4.642075 5.688617 7.510722 5.067105 2.534279 4.550059 1.417541 6.424339 3.403661 0.000000 4.110309 3.334722 6.649774 4.643752 5.686273 7.511229 5.067228 2.534275 4.548554 1.417542 6.424142 3.405823 2.442577 0.000000 2.797237 4.613328 8.018482 5.962344 6.993868 8.900996 6.447527 3.835944 5.894115 2.461893 7.817269 4.667445 1.412682 2.829684 0.000000 2.797241 4.611770 8.017303 5.963650 6.991955 8.901422 6.447622 3.835939 5.892949 2.461891 7.817105 4.669023 2.829682 1.412680 2.461105 0.000000 1.827951 5.109156 8.597333 6.499270 7.538854 9.496642 7.012594 4.317264 6.437749 2.816364 8.403803 5.160978 2.426480 2.426481 1.407913 1.407915 0.000000 6.609300 3.440418 5.465090 2.093894 5.173821 5.243988 3.277521 2.209034 3.817262 2.731773 4.597481 1.094204 3.424863 3.428576 4.499621 4.502452 4.927869 0.000000 11.326192 4.424364 1.018214 4.538320 2.085316 2.834822 3.209592 5.389430 3.112961 6.800320 2.155309 5.436162 7.591845 7.590138 8.948303 8.946849 9.531034 6.476161 0.000000 4.966986 3.394909 6.389604 4.528140 5.502845 7.209550 4.887309 2.746524 4.427725 2.180687 6.161727 3.463337 1.095383 3.437613 2.169776 3.925019 3.418220 3.577603 7.300972 0.000000 4.966996 3.391131 6.386961 4.531191 5.498508 7.210478 4.887522 2.746501 4.424952 2.180677 6.161348 3.467111 3.437604 1.095379 3.925017 2.169781 3.418223 3.583930 7.297792 4.346758 0.000000 2.926162 5.435858 8.743305 6.733144 7.725774 9.615969 7.217644 4.717734 6.673185 3.455630 8.554403 5.484563 2.185035 3.923729 1.094075 3.449469 2.178110 5.280695 9.651506 2.507854 5.019037 0.000000 2.926168 5.433527 8.741397 6.735184 7.722719 9.616664 7.217794 4.717727 6.671369 3.455629 8.554139 5.486932 3.923727 2.185033 3.449469 1.094075 2.178111 5.284949 9.649128 5.019039 2.507864 4.348386 0.000000 11.219538 5.222236 3.339756 2.929782 4.420797 1.017837 2.746769 5.250966 4.093845 6.683933 2.053906 4.280651 7.477645 7.478938 8.838149 8.839243 9.421969 4.856962 3.826516 7.192693 7.195076 9.545316 9.547102 0.000000 12.271508 5.723527 2.768677 4.186384 4.151293 1.015726 3.437157 6.137769 4.387980 7.635390 2.111234 5.489291 8.441879 8.442070 9.840236 9.840398 10.445978 6.259393 2.770086 8.110131 8.110473 10.542565 10.542832 1.753714 0.000000 1.8009840 0.1518705 0.1475157 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 7503 NPrTT= 38606 LenC2= 6402 LenP2D= 21388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.88D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1156.54620108187 -1156.58593543993 -0.039734358064 -1156.70944933121 -0.123513891276 -1156.70802655958 0.001422771632 -1156.74723138677 -0.039204827195 -1156.75119334698 -0.003961960209 -1156.75172361247 -0.000530265488 -1156.75180106242 -0.000077449953 -1156.75181206769 -0.000011005268 -1156.75181792875 -0.000005861063 -1156.75181798038 -0.000000051631 -1156.75181797247 0.000000007912 -1156.75181828532 -0.000000312852 -1156.75181832614 -0.000000040819 -1156.75181832802 -0.000000001872 -1156.75181832821 -0.000000000193 -1156.75181832823 -0.000000000020 -1156.75181832825 -0.000000000025 -1156.75181833 18 1.152765408948e+03 -5.018246747575e+03 1.557547170816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.51739980e+00 1.10727742e+00 -4.66506278e-04 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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.046273530 -0.000705367 0.000005394 0.024140280 -0.024772039 0.000037153 -0.008299180 0.036820179 -0.000033796 0.027462179 0.006027340 0.000000017 -0.022422891 -0.030256859 0.000038339 -0.009051935 -0.001027361 0.000000556 -0.003098406 -0.012617218 0.000020111 -0.001089506 0.022067291 -0.000011501 0.007120780 0.017519822 -0.000047639 0.009864893 -0.000655733 -0.000010590 0.003206001 -0.004842434 -0.000003626 -0.021493273 -0.008470247 0.000018143 0.002930162 0.000826132 -0.004576371 0.002936798 0.000820196 0.004577313 -0.001695395 -0.000450438 -0.007410692 -0.001688882 -0.000443527 0.007412919 0.022497429 0.000490928 -0.000005647 0.000212097 0.000455979 -0.000010892 0.004301645 -0.004022198 0.000003365 0.001505010 0.000172041 -0.002307937 0.001505074 0.000173677 0.002305454 -0.002229599 -0.000086513 -0.001883556 -0.002228434 -0.000084663 0.001883596 -0.002606372 0.006638056 -0.000005975 0.014495056 -0.003577046 0.000005860 0.046273530 0.011406484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1156.76202847513 -1156.76219774853 -0.000169273397 -1156.76212439873 0.000073349796 -1156.76221335954 -0.000088960808 -1156.76221786351 -0.000004503966 -1156.76223148805 -0.000013624537 -1156.76223049301 0.000000995036 -1156.76223166898 -0.000001175974 -1156.76223184246 -0.000000173475 -1156.76223191954 -0.000000077081 -1156.76223192499 -0.000000005454 -1156.76223192508 -0.000000000088 -1156.76223192512 -0.000000000035 -1156.76223192511 0.000000000011 -1156.76223193 14 1.152254257228e+03 -4.996428385552e+03 1.546935818355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 V V V V V V V V V V V V V V V V 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.74383 1.22402 0.97456 1.01046 1.08752 0.92822 1.78177 1.80244 1.80332 0.22894 0.22793 0.22727 0.65627 0.91293 0.93057 0.56594 0.98301 0.97229 1.15982 0.83020 0.89523 0.76449 0.96661 1.11749 0.81810 -0.07067 0.17541 0.26158 1.15924 0.83109 0.83881 0.70967 0.97072 0.95914 1.14575 0.18000 0.15314 0.44531 1.15980 0.83027 0.89197 0.74977 0.98290 1.11481 0.80957 -0.05985 0.21889 0.27133 1.16012 0.82991 0.91465 0.82756 0.76499 1.06481 0.96875 -0.05523 0.24512 0.31151 1.15897 0.83148 0.81095 0.73590 0.96369 0.97650 1.23023 0.17097 0.21912 0.54262 1.17418 0.81417 0.75850 0.33680 0.89036 0.88337 0.87585 -0.02571 0.17910 0.25693 1.17440 0.81394 0.76551 0.44005 0.91707 0.87958 0.76547 -0.12039 0.04564 0.27086 1.17429 0.81411 0.77384 0.33782 0.88374 0.88230 0.83213 0.01165 0.21787 0.22071 1.17434 0.81387 0.75360 0.44984 0.90052 0.78398 0.91740 -0.13283 0.20778 -0.21253 1.17429 0.81420 0.76673 0.20989 0.91732 0.81645 0.84146 0.04519 -0.05093 0.17205 1.17439 0.81411 0.76382 0.51988 0.87252 0.93813 0.77865 0.12441 0.20323 0.23327 1.17441 0.81401 0.75528 0.55044 0.91364 0.75629 0.93523 0.06276 0.24105 0.16111 1.17441 0.81401 0.75529 0.55045 0.91365 0.75624 0.93524 0.06285 0.24098 0.16106 1.17438 0.81410 0.75411 0.51535 0.91864 0.77070 0.92668 0.02462 0.23035 0.07660 1.17438 0.81410 0.75412 0.51534 0.91863 0.77070 0.92669 0.02454 0.23036 0.07663 1.17452 0.81399 0.75197 0.64426 0.74573 0.82499 0.95642 -0.04758 0.25088 -0.01788 0.51451 0.22621 0.49157 0.17225 0.51373 0.23811 0.51372 0.23808 0.51126 0.23244 0.51126 0.23243 0.48371 0.16150 0.49094 0.18793 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 Cl N N N N N C C C C C C C C C C C H H H H H H H H -0.061278 0.081733 -0.392880 0.030537 -0.032183 -0.640435 -0.143549 0.047852 -0.148452 0.344026 0.293343 -0.422391 -0.364216 -0.364172 -0.205530 -0.205479 -0.097299 0.259284 0.336187 0.248168 0.248197 0.256305 0.256308 0.354790 0.321136 0.00000 2.71878886e+00 1.16349345e+00 -1.78297252e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9105 2.9573 -0.0045 7.5167 -69.9630 -113.6383 -98.8118 2.9016 -0.0017 0.0018 24.1747 -19.5006 -4.6741 2.9016 -0.0017 0.0018 524.4643 21.9191 -0.0144 52.6036 7.3577 -0.0096 9.2976 -1.9519 -0.0542 0.0018 -6643.2952 -630.4341 -322.8447 42.2409 0.0917 59.1535 0.5549 -0.0096 0.5061 -1366.7658 -1361.7039 -173.5835 -0.1566 -0.1097 0.1650 0 -1156.7622319 4.899E-9 3.935E-4 17.9733034,-14.4982317,-3.4750717,2.1572411,-0.0012747,0.0013411 C01 [X(C11H8Cl1N5)] 2.7187889 1.1634934 -0.001783 @ 0.000761474 0.000031965 -0.000000288 -0.001025853 0.000322764 0.000017619 0.001363360 0.000343994 0.000003056 0.000103729 -0.000598833 0.000000246 -0.000276704 0.000504900 -0.000008558 -0.000102508 0.000312977 0.000000120 -0.000175076 0.001076456 -0.000007030 0.000000710 0.000436955 -0.000003179 0.000167855 -0.001038104 0.000009729 -0.000631027 -0.000074933 0.000000625 0.000628436 -0.000871984 0.000002393 -0.000166451 -0.000145075 -0.000014559 0.000668555 0.000026793 0.000032081 0.000669057 -0.000005596 -0.000028803 -0.000909639 -0.000040629 -0.000075561 -0.000907396 -0.000039819 0.000074552 -0.000068219 -0.000037807 -0.000000642 0.000056796 0.000045395 0.000000316 -0.000227494 -0.000096600 0.000000696 0.000091568 -0.000008402 0.000180735 0.000092585 -0.000009763 -0.000183214 0.000102547 -0.000008060 0.000246617 0.000102735 -0.000006869 -0.000246520 -0.000028260 -0.000200495 0.000000261 -0.000290780 0.000080767 -0.000000692 237.60419999999988 AuxInfo=1/0/N:13,14,15,16,12,10,17,8,7,11,9,1,6,4,2,3,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.2/rA:25ClN2NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;s4;s2;s2s5s7;s8;s3s6s7;s4s8;s10;s10;s13;s14;s1s15s16;s12;s3;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000296114 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H8ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.60419999999988 0 1 AuxInfo=1/0/N:13,14,15,16,12,10,17,8,7,11,9,1,6,4,2,3,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.2/rA:25ClN2NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;s4;s2;s2s5s7;s8;s3s6s7;s4s8;s10;s10;s13;s14;s1s15s16;s12;s3;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12860.inp" -scrdir="/scratch/" chk=000296114-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 000296114 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001362 0.000393 0.018922 0.005262 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.710177e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.4760847322 194 452 194 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.60419999999988 AuxInfo=1/0/N:13,14,15,16,12,10,17,8,7,11,9,1,6,4,2,3,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.2/rA:25ClN2NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;s4;s2;s2s5s7;s8;s3s6s7;s4s8;s10;s10;s13;s14;s1s15s16;s12;s3;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.902098 0.000000 10.405495 3.515589 0.000000 8.291040 2.941263 3.562392 0.000000 9.309446 2.450598 1.419694 3.649726 0.000000 11.318100 4.917897 2.460826 3.175015 3.689850 0.000000 8.839552 2.475643 2.212166 1.370223 2.352702 2.524376 0.000000 6.145190 1.354093 4.400873 2.470831 3.608390 5.208485 2.700660 0.000000 8.246947 1.381233 2.159586 2.493712 1.371061 3.646046 1.455645 2.298719 0.000000 4.644314 2.451544 5.836335 3.805484 4.895356 6.696832 4.199268 1.501006 3.687488 0.000000 10.231752 3.613209 1.378580 2.534795 2.371681 1.374964 1.422027 4.086791 2.294530 5.587451 0.000000 6.944040 2.473905 4.419609 1.351668 4.079644 4.488619 2.278679 1.455945 2.724188 2.540308 3.663587 0.000000 4.110306 3.336868 6.651191 4.642075 5.688617 7.510723 5.067104 2.534279 4.550058 1.417541 6.424339 3.403662 0.000000 4.110308 3.334722 6.649775 4.643751 5.686273 7.511230 5.067228 2.534274 4.548554 1.417542 6.424143 3.405823 2.442576 0.000000 2.797236 4.613328 8.018483 5.962344 6.993868 8.900997 6.447527 3.835944 5.894115 2.461893 7.817270 4.667445 1.412682 2.829684 0.000000 2.797241 4.611769 8.017303 5.963650 6.991955 8.901423 6.447622 3.835938 5.892949 2.461892 7.817106 4.669023 2.829682 1.412680 2.461105 0.000000 1.827950 5.109155 8.597333 6.499270 7.538854 9.496642 7.012593 4.317263 6.437748 2.816364 8.403803 5.160978 2.426480 2.426480 1.407914 1.407914 0.000000 6.609299 3.440418 5.465090 2.093894 5.173820 5.243988 3.277521 2.209033 3.817262 2.731772 4.597481 1.094204 3.424863 3.428576 4.499621 4.502452 4.927868 0.000000 11.326192 4.424364 1.018214 4.538321 2.085317 2.834822 3.209592 5.389430 3.112962 6.800320 2.155308 5.436162 7.591845 7.590138 8.948304 8.946849 9.531034 6.476161 0.000000 4.966985 3.394909 6.389605 4.528140 5.502845 7.209551 4.887308 2.746524 4.427725 2.180687 6.161728 3.463337 1.095382 3.437612 2.169775 3.925018 3.418219 3.577602 7.300973 0.000000 4.966996 3.391130 6.386962 4.531191 5.498508 7.210479 4.887522 2.746501 4.424952 2.180678 6.161349 3.467111 3.437604 1.095380 3.925018 2.169781 3.418223 3.583930 7.297792 4.346758 0.000000 2.926162 5.435858 8.743305 6.733143 7.725773 9.615969 7.217643 4.717733 6.673185 3.455630 8.554403 5.484563 2.185035 3.923728 1.094075 3.449469 2.178110 5.280694 9.651505 2.507853 5.019037 0.000000 2.926168 5.433526 8.741398 6.735183 7.722718 9.616665 7.217793 4.717727 6.671369 3.455629 8.554139 5.486932 3.923727 2.185033 3.449469 1.094075 2.178111 5.284950 9.649128 5.019038 2.507864 4.348387 0.000000 11.219537 5.222236 3.339757 2.929783 4.420797 1.017837 2.746769 5.250966 4.093845 6.683933 2.053907 4.280651 7.477645 7.478938 8.838149 8.839242 9.421969 4.856961 3.826517 7.192693 7.195076 9.545315 9.547102 0.000000 12.271507 5.723528 2.768677 4.186384 4.151293 1.015725 3.437157 6.137769 4.387980 7.635390 2.111234 5.489291 8.441879 8.442070 9.840236 9.840397 10.445977 6.259392 2.770086 8.110131 8.110472 10.542565 10.542831 1.753714 0.000000 C11H8ClN5 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 0 237.60419999999988 AuxInfo=1/0/N:13,14,15,16,12,10,17,8,7,11,9,1,6,4,2,3,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.2/rA:25ClN2NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;s4;s2;s2s5s7;s8;s3s6s7;s4s8;s10;s10;s13;s14;s1s15s16;s12;s3;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8009839 0.1518705 0.1475157 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= 7503 NPrTT= 38606 LenC2= 6402 LenP2D= 21388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.88D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1156.57408145808 -1156.64113314480 -0.067051686718 -1156.71416551436 -0.073032369560 -1156.69707888762 0.017086626738 -1156.74885606755 -0.051777179929 -1156.76151414577 -0.012658078222 -1156.76206645271 -0.000552306937 -1156.76219106698 -0.000124614276 -1156.76221736990 -0.000026302922 -1156.76223200283 -0.000014632931 -1156.76223154445 0.000000458383 -1156.76223229189 -0.000000747434 -1156.76223233474 -0.000000042852 -1156.76223242156 -0.000000086819 -1156.76223242623 -0.000000004668 -1156.76223242647 -0.000000000244 -1156.76223242651 -0.000000000038 -1156.76223242651 0.000000000000 -1156.76223243 18 1.152254256284e+03 -4.996428394664e+03 1.546935821221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613089. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.06D-14 1.28D-09 XBig12= 6.55D+02 1.13D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.06D-14 1.28D-09 XBig12= 2.13D+02 2.37D+00. 75 vectors produced by pass 2 Test12= 1.06D-14 1.28D-09 XBig12= 1.13D+00 1.77D-01. 75 vectors produced by pass 3 Test12= 1.06D-14 1.28D-09 XBig12= 1.14D-03 4.76D-03. 68 vectors produced by pass 4 Test12= 1.06D-14 1.28D-09 XBig12= 2.64D-07 5.73D-05. 16 vectors produced by pass 5 Test12= 1.06D-14 1.28D-09 XBig12= 4.59D-11 9.12D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.28D-09 XBig12= 5.30D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.172 2.305 116.862 0.002 -0.060 104.319 504.502 0.458 285.387 -0.016 -0.029 203.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1300.700S 2018-04-17T21:46:57.000+02:00 -100.70092 -14.08957 -14.04843 -14.02711 -14.02377 -14.01431 -10.00979 -9.96899 -9.96035 -9.96004 -9.94593 -9.94478 -9.92739 -9.92255 -9.92253 -9.92098 -9.92096 -9.17991 -7.00565 -6.99198 -6.99163 -0.97546 -0.90051 -0.87480 -0.84250 -0.80995 -0.76926 -0.75339 -0.71833 -0.69177 -0.68718 -0.63248 -0.59428 -0.56527 -0.56050 -0.54292 -0.53776 -0.51430 -0.48135 -0.45781 -0.45557 -0.44284 -0.43158 -0.42208 -0.41705 -0.39071 -0.38990 -0.37460 -0.35860 -0.35025 -0.32850 -0.32458 -0.32152 -0.28924 -0.28421 -0.26702 -0.26570 -0.25308 -0.24510 -0.23997 -0.22111 -0.19671 -0.18500 -0.10165 -0.05129 -0.04894 -0.03205 -0.01420 -0.00389 0.01772 0.04661 0.07765 0.08224 0.09213 0.09900 0.10611 0.12133 0.14369 0.14415 0.14878 0.15975 0.16165 0.17331 0.18554 0.19592 0.20073 0.21140 0.22965 0.23463 0.25524 0.25659 0.26649 0.27626 0.28012 0.29138 0.30010 0.30283 0.30921 0.31180 0.33181 0.33643 0.34199 0.34754 0.35346 0.36497 0.36642 0.37355 0.38174 0.38438 0.39830 0.39831 0.41173 0.41557 0.42221 0.42845 0.44047 0.44573 0.44823 0.46438 0.47003 0.47499 0.49446 0.51482 0.51986 0.52271 0.54577 0.55356 0.55539 0.58534 0.59829 0.59905 0.61215 0.62201 0.63032 0.65142 0.66675 0.67102 0.69005 0.70164 0.71117 0.72160 0.72432 0.73920 0.76727 0.78741 0.79454 0.81657 0.82173 0.85857 0.86866 0.90842 0.93488 0.94841 0.95750 0.97533 0.98835 1.01314 1.01866 1.03691 1.08047 1.10260 1.11720 1.16321 1.19141 1.21955 1.24647 1.30933 1.32711 1.40082 1.44178 1.46005 1.48613 1.53880 5.87719 5.90733 5.91226 8.80381 22.26437 22.35875 22.48573 22.54224 22.55887 22.56102 22.61424 22.65459 22.67451 22.68453 22.77070 31.39528 31.46540 31.51277 31.51793 31.55772 217.70463 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 Cl N N N N N C C C C C C C C C C C H H H H H H H H -0.061278 0.081732 -0.392880 0.030538 -0.032183 -0.640435 -0.143550 0.047853 -0.148451 0.344028 0.293342 -0.422393 -0.364215 -0.364175 -0.205530 -0.205480 -0.097299 0.259285 0.336187 0.248169 0.248196 0.256305 0.256308 0.354790 0.321136 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 Cl N N N N N C C C C C C C C C C C -0.061278 0.081732 -0.056693 0.030538 -0.032183 0.035491 -0.143550 0.047853 -0.148451 0.344028 0.293342 -0.163108 -0.116046 -0.115979 0.050775 0.050828 -0.097299 0.00000 2.71751649e+00 -1.16645785e+00 -3.64373328e-03 2.86172498e+02 2.30471328e+00 1.16861841e+02 2.47263653e-03 -6.03765614e-02 1.04318770e+02 -62.6966 -3.8777 -1.2657 0.0022 0.0026 0.0029 10.9939 42.2553 43.7480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -62.6862 42.2425 43.7456 146.5033 149.2411 196.4571 199.7735 238.2566 250.1680 261.5522 316.0510 360.4051 398.7245 422.0274 436.8881 450.1473 472.9593 503.8792 543.9701 585.5907 604.9455 616.6579 626.4968 635.0760 694.7118 705.9167 720.2697 737.5547 775.6674 805.9249 828.5706 831.0791 890.6214 913.8944 950.0899 964.7265 998.1691 1000.9668 1026.6567 1046.4094 1071.7984 1105.6759 1134.6609 1185.0694 1231.3617 1273.4672 1291.7867 1316.9956 1325.8996 1352.6467 1386.7773 1395.7067 1396.5348 1432.9488 1473.8507 1510.9697 1521.6819 1577.8178 1601.6255 1608.8907 1651.7593 3142.7218 3143.6649 3151.6462 3168.2045 3171.6622 3555.5488 3608.0544 3697.7828 4.3921 6.8926 9.6895 7.3525 6.9393 7.3347 3.1706 1.2636 4.9835 6.2480 5.7920 5.5315 2.8878 7.9635 9.3756 1.2329 6.8452 3.5505 5.7585 6.5858 5.8882 6.3342 3.3713 1.4825 4.6261 7.5298 3.8943 6.9784 7.1485 8.7636 1.2457 1.6308 1.4598 6.8034 1.3604 1.3720 3.8739 2.6272 3.4339 4.6961 2.3892 1.3679 6.3185 1.1196 2.8735 4.7525 1.2514 1.7540 6.8582 5.4886 3.6078 1.8502 3.7245 6.7868 2.8174 6.3979 6.7711 7.6725 5.9751 1.4045 3.3834 1.0894 1.0893 1.0925 1.0960 1.0972 1.0453 1.0817 1.1046 0.0102 0.0072 0.0109 0.0930 0.0911 0.1668 0.0746 0.0423 0.1838 0.2518 0.3409 0.4233 0.2705 0.8357 1.0544 0.1472 0.9022 0.5311 1.0039 1.3306 1.2696 1.4192 0.7796 0.3523 1.3154 2.2107 1.1903 2.2366 2.5341 3.3537 0.5039 0.6637 0.6822 3.3479 0.7235 0.7524 2.2741 1.5509 2.1325 3.0296 1.6171 0.9853 4.7929 0.9264 2.5671 4.5410 1.2304 1.7925 7.1037 5.9167 4.0880 2.1235 4.2798 8.2106 3.6059 8.6059 9.2376 11.2538 9.0306 2.1420 5.4388 6.3395 6.3426 6.3934 6.4816 6.5028 7.7858 8.2967 8.8992 0.5520 2.2710 0.8757 2.8059 4.1165 0.9864 37.0865 59.5916 2.0442 2.3911 0.0870 1.8980 0.0512 9.8803 14.8831 171.3067 43.7372 7.6434 21.3465 5.3865 14.3787 3.7625 43.0252 88.4097 7.3810 5.4508 3.9968 3.1234 2.3668 0.2400 0.0110 56.5154 11.5981 36.2126 1.1193 0.0635 62.9867 16.2995 56.8298 2.7394 52.5230 8.3984 25.2319 1.4055 75.7010 40.3973 0.3265 52.8232 5.7131 0.6217 5.3112 30.9156 0.0481 1.4721 74.5255 26.2201 65.7249 1.4180 20.7865 4.0895 525.8301 4.2295 5.9689 7.2186 7.3107 0.5225 123.0845 94.5603 47.5399 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 0.15 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.15 0.01 0.23 -0.01 -0.01 -0.23 -0.01 0.01 0.21 0.00 -0.01 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.13 0.02 0.40 -0.01 -0.02 -0.40 -0.02 0.02 0.37 0.00 -0.02 -0.37 0.00 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.01 0.18 0.00 0.00 -0.20 0.00 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.32 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 -0.10 0.00 -0.01 -0.18 0.00 0.00 0.16 0.00 0.00 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