Gaussian 09 GINC-KIMIK2077 CBGUSER 000284016 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 174.13779999999997 0 1 AuxInfo=1/0/N:10,6,4,13,14,11,12,5,8,9,7,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:29NNN2CCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s2;s3s8;s6;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s1;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22121.inp" -scrdir="/scratch/" chk=000284016.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 000284016 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 8 8 9 10 10 10 11 11 12 12 13 13 14 5 7 21 7 8 22 7 9 5 6 15 16 17 18 10 19 20 9 11 12 23 24 25 13 26 14 27 14 28 29 1.4927 1.4136 1.026 1.4345 1.4154 1.0018 1.3529 1.4149 1.5347 1.534 1.1063 1.1094 1.1169 1.1152 1.5261 1.1105 1.1075 1.4407 1.3988 1.4024 1.0953 1.0966 1.0958 1.3913 1.0846 1.3901 1.0879 1.4133 1.0891 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 7 7 7 8 7 5 5 5 6 6 15 1 1 1 4 4 17 4 4 4 10 10 19 1 1 2 2 2 9 3 3 8 6 6 6 23 23 24 8 8 13 9 9 14 11 11 14 12 12 13 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 21 21 8 22 22 9 6 15 16 15 16 16 4 17 18 17 18 18 10 19 20 19 20 20 2 3 3 9 11 11 8 12 12 23 24 25 24 25 25 13 26 26 14 27 27 14 28 28 13 29 29 116.5618 111.9956 113.3414 105.9324 127.2426 125.5233 105.8063 112.6311 110.7306 108.5127 110.025 109.4349 105.2214 114.2093 109.728 105.5686 110.4293 110.1179 106.4022 111.7483 109.8306 110.195 110.1088 109.9021 104.8336 119.4026 128.199 112.2295 106.0503 132.0796 121.8558 109.9239 130.1682 119.9059 111.8686 110.894 111.7183 107.3773 107.5367 107.2075 116.897 121.4465 121.6565 117.7736 120.091 122.1354 121.7672 119.4743 118.7585 121.8003 119.5184 118.6813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 7 21 21 21 5 5 21 21 8 8 22 22 7 7 22 22 9 9 7 7 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 2 2 11 11 2 2 9 9 3 3 8 8 8 8 26 26 9 9 27 27 11 11 28 28 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 17 18 4 17 18 2 3 2 3 1 3 1 3 9 11 9 11 1 2 8 12 1 17 18 1 17 18 1 17 18 10 19 20 10 19 20 10 19 20 23 24 25 23 24 25 23 24 25 3 12 3 12 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 -91.9207 32.6766 146.9646 40.8976 165.495 -80.2171 173.0999 -12.0169 40.8948 -144.222 173.0949 -2.5627 5.6615 -169.9961 1.8794 -179.5165 169.5919 -11.804 -173.0969 2.0882 -0.8214 179.7131 70.4352 -53.7878 -171.0041 -53.2387 -177.4618 65.3219 -168.2486 67.5283 -49.688 173.7267 51.2236 -63.777 -62.2088 175.288 60.2874 52.9372 -69.566 175.4335 59.4146 179.2618 -61.2065 -178.2414 -58.3942 61.1376 -63.2489 56.5982 176.13 -0.7182 178.8106 -179.4985 0.0304 -178.5472 1.4672 -0.1266 179.8878 179.491 -0.5484 0.0706 -179.9687 0.1252 -179.836 -179.8892 0.1495 -0.0734 179.9056 179.9668 -0.0542 -0.027 179.9939 179.9346 -0.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 174 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= 6555 NPrTT= 33235 LenC2= 6023 LenP2D= 20237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.45D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00318 0.00320 0.00419 0.00507 0.00936 0.01448 0.01650 0.01739 0.01783 0.02014 0.02066 0.02074 0.02127 0.02153 0.02158 0.02648 0.03395 0.03514 0.04037 0.04415 0.04736 0.04840 0.05293 0.05509 0.05535 0.08356 0.08538 0.09498 0.12189 0.12313 0.12958 0.15360 0.15921 0.15991 0.16000 0.16000 0.16003 0.16009 0.16013 0.16138 0.20720 0.21957 0.22011 0.22303 0.22714 0.23251 0.24068 0.24451 0.25162 0.25906 0.29179 0.29632 0.30256 0.31996 0.32156 0.32564 0.32630 0.32894 0.33012 0.33516 0.34117 0.34179 0.34462 0.34914 0.34956 0.35146 0.35224 0.35699 0.38658 0.40793 0.42022 0.42214 0.42576 0.43082 0.43994 0.45499 0.46661 0.47585 0.49573 0.55557 RFO step: Lambda=-1.05623724D-07. 1 2 0.00121540 0.00000063 0.00001194 0.00001193 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 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.78537 2.60553 1.92564 2.66207 2.66964 1.92325 2.54599 2.67432 2.92436 2.91942 2.10037 2.09719 2.08520 2.09478 2.91630 2.09289 2.09294 2.71761 2.65565 2.66754 2.09221 2.08892 2.09149 2.67770 2.07035 2.67305 2.06809 2.68696 2.07042 2.07077 2.12936 2.06800 2.08218 1.86928 2.21535 2.19822 1.83077 1.98299 1.91644 1.88190 1.91352 1.91163 1.85260 1.98158 1.85255 1.90334 1.92264 1.91706 1.88336 1.96657 1.90262 1.90654 1.92094 1.91585 1.84744 2.12606 2.18984 1.96721 1.82600 2.31372 2.14346 1.93151 2.26616 2.08549 1.94100 1.94237 1.94052 1.88016 1.87696 1.87987 2.03881 2.13464 2.10974 2.06279 2.09888 2.12152 2.11531 2.08265 2.08522 2.12050 2.08313 2.07956 -1.92198 0.19264 2.21751 1.12724 -3.04133 -1.01645 3.14111 -0.01475 0.09261 -3.06324 3.12669 -0.00231 0.01196 -3.11705 -0.00030 3.13859 3.11477 -0.02953 -3.12459 0.00387 -0.00402 -3.13908 1.10766 -0.96718 -3.03941 -1.04225 -3.11708 1.09387 -3.05340 1.15495 -0.91728 -3.14150 1.00379 -1.00731 -0.99000 -3.12790 1.14419 1.03621 -1.10168 -3.11278 1.04450 3.14089 -1.04660 -3.11112 -1.01473 1.08097 -1.08444 1.01195 3.10764 0.00268 3.13851 -3.13655 -0.00071 -3.13895 0.00303 -0.00047 3.14152 3.13568 -0.00564 0.00110 -3.14021 0.00125 -3.14056 -3.14073 0.00065 -0.00034 3.14130 3.14097 -0.00058 -0.00087 3.14067 3.14093 -0.00071 0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00007 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 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0.00046 0.00010 0.00023 -0.00013 -0.00043 0.00004 0.00027 0.00006 -0.00060 -0.00051 -0.00084 -0.00068 -0.00058 -0.00092 -0.00062 -0.00053 -0.00086 -0.00009 -0.00013 -0.00031 -0.00002 -0.00006 -0.00024 -0.00018 -0.00022 -0.00040 -0.00025 -0.00021 -0.00014 -0.00024 -0.00020 -0.00012 -0.00010 -0.00006 0.00002 -0.00046 -0.00028 -0.00014 0.00004 0.00024 0.00024 -0.00018 -0.00019 0.00035 0.00013 0.00013 -0.00009 0.00015 0.00007 0.00015 0.00008 -0.00017 -0.00015 0.00006 0.00008 0.00003 0.00001 0.00010 0.00009 0.00000 -0.00010 0.00000 -0.00001 -0.00002 -0.00001 0.00016 0.00003 -0.00003 -0.00001 -0.00005 0.00004 -0.00005 0.00003 0.00014 0.00000 -0.00004 0.00005 -0.00004 0.00001 -0.00001 -0.00005 -0.00002 0.00015 -0.00002 0.00009 0.00000 -0.00008 0.00001 0.00002 -0.00023 0.00006 0.00020 -0.00003 -0.00012 0.00019 0.00000 -0.00002 0.00005 0.00000 0.00004 -0.00003 -0.00004 -0.00017 0.00005 0.00004 0.00004 0.00003 0.00002 -0.00017 0.00000 0.00019 -0.00005 0.00001 0.00004 0.00003 -0.00005 0.00001 0.00010 0.00004 -0.00013 -0.00006 -0.00001 0.00008 -0.00011 0.00001 -0.00005 0.00005 0.00008 0.00003 0.00008 0.00004 -0.00012 0.00004 0.00004 -0.00007 0.00003 -0.00006 0.00003 -0.00009 0.00001 0.00008 -0.00096 -0.00097 -0.00091 -0.00054 -0.00055 -0.00049 0.00059 -0.00033 0.00017 -0.00075 -0.00056 0.00025 -0.00174 -0.00093 0.00025 0.00027 0.00142 0.00143 0.00020 -0.00065 0.00081 0.00016 0.00055 0.00056 0.00050 0.00047 0.00049 0.00043 0.00050 0.00051 0.00045 -0.00017 0.00001 -0.00014 -0.00009 0.00009 -0.00006 -0.00013 0.00005 -0.00010 -0.00013 -0.00013 -0.00013 -0.00029 -0.00029 -0.00028 -0.00027 -0.00027 -0.00026 -0.00066 -0.00009 -0.00067 -0.00010 0.00024 -0.00001 0.00026 0.00000 0.00059 0.00048 -0.00010 -0.00021 -0.00021 -0.00017 0.00004 0.00008 0.00014 0.00002 0.00026 0.00014 0.00002 0.00014 -0.00003 0.00009 0.00016 -0.00004 -0.00001 -0.00005 -0.00004 -0.00002 0.00009 0.00014 0.00000 -0.00002 0.00001 0.00004 -0.00003 -0.00008 0.00018 -0.00004 -0.00001 0.00008 -0.00007 -0.00009 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0.00023 0.00007 -0.00019 0.00095 0.00061 0.00003 -0.00031 -0.00007 -0.00010 0.00019 0.00016 -0.00003 -0.00013 0.00032 0.00021 0.00005 0.00015 0.00008 0.00018 2.78552 2.60549 1.92562 2.66202 2.66959 1.92323 2.54608 2.67447 2.92436 2.91940 2.10039 2.09723 2.08517 2.09471 2.91648 2.09285 2.09293 2.71769 2.65558 2.66745 2.09220 2.08887 2.09146 2.67779 2.07032 2.67314 2.06807 2.68685 2.07043 2.07077 2.12911 2.06801 2.08231 1.86933 2.21500 2.19854 1.83072 1.98323 1.91643 1.88192 1.91351 1.91144 1.85253 1.98142 1.85245 1.90326 1.92282 1.91694 1.88365 1.96626 1.90266 1.90675 1.92097 1.91576 1.84760 2.12607 2.18980 1.96723 1.82600 2.31382 2.14336 1.93149 2.26609 2.08559 1.94081 1.94240 1.94043 1.88027 1.87701 1.87997 2.03883 2.13477 2.10958 2.06277 2.09894 2.12148 2.11536 2.08255 2.08527 2.12045 2.08312 2.07961 -1.92285 0.19183 2.21696 1.12496 -3.04355 -1.01842 3.14092 -0.01534 0.09386 -3.06240 3.12625 -0.00239 0.01054 -3.11810 0.00042 3.13895 3.11643 -0.02822 -3.12481 0.00326 -0.00295 -3.13886 1.10761 -0.96712 -3.03975 -1.04245 -3.11718 1.09338 -3.05353 1.15493 -0.91770 3.14142 1.00367 -1.00776 -0.99012 -3.12787 1.14389 1.03589 -1.10186 -3.11328 1.04412 3.14055 -1.04686 -3.11164 -1.01521 1.08057 -1.08481 1.01162 3.10740 0.00155 3.13814 -3.13736 -0.00077 -3.13847 0.00326 -0.00040 3.14133 3.13662 -0.00503 0.00113 -3.14052 0.00118 -3.14065 -3.14054 0.00081 -0.00037 3.14117 3.14128 -0.00036 -0.00083 3.14082 3.14101 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.005010 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.587270e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 8 8 9 10 10 10 11 11 12 12 13 13 14 5 7 21 7 8 22 7 9 5 6 15 16 17 18 10 19 20 9 11 12 23 24 25 13 26 14 27 14 28 29 1.474 1.3788 1.019 1.4087 1.4127 1.0177 1.3473 1.4152 1.5475 1.5449 1.1115 1.1098 1.1034 1.1085 1.5432 1.1075 1.1075 1.4381 1.4053 1.4116 1.1071 1.1054 1.1068 1.417 1.0956 1.4145 1.0944 1.4219 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 7 7 7 8 7 5 5 5 6 6 15 1 1 1 4 4 17 4 4 4 10 10 19 1 1 2 2 2 9 3 3 8 6 6 6 23 23 24 8 8 13 9 9 14 11 11 14 12 12 13 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 21 21 8 22 22 9 6 15 16 15 16 16 4 17 18 17 18 18 10 19 20 19 20 20 2 3 3 9 11 11 8 12 12 23 24 25 24 25 25 13 26 26 14 27 27 14 28 28 13 29 29 122.0032 118.4878 119.3 107.1016 126.9301 125.9488 104.8952 113.6167 109.8037 107.825 109.6369 109.5285 106.1463 113.5364 106.1432 109.0532 110.1593 109.8392 107.9083 112.6762 109.012 109.2367 110.0618 109.7701 105.8507 121.8142 125.4684 112.7131 104.6221 132.5663 122.8114 110.6676 129.8415 119.4899 111.211 111.2894 111.1834 107.7252 107.5422 107.7088 116.8152 122.3057 120.8791 118.189 120.2569 121.554 121.1985 119.3272 119.4743 121.4958 119.3544 119.1498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 7 21 21 21 5 5 21 21 8 8 22 22 7 7 22 22 9 9 7 7 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 2 2 11 11 2 2 9 9 3 3 8 8 8 8 26 26 9 9 27 27 11 11 28 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 17 18 4 17 18 2 3 2 3 1 3 1 3 9 11 9 11 1 2 8 12 1 17 18 1 17 18 1 17 18 10 19 20 10 19 20 10 19 20 23 24 25 23 24 25 23 24 25 3 12 3 12 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 -110.1216 11.0372 127.0542 64.586 -174.2552 -58.2382 179.9721 -0.845 5.3062 -175.5109 179.1462 -0.1324 0.685 -178.5935 -0.0174 179.8277 178.4631 -1.6918 -179.0257 0.2216 -0.2302 -179.8562 63.4641 -55.4152 -174.1454 -59.7164 -178.5957 62.6741 -174.947 66.1737 -52.5565 180.0052 57.5129 -57.7145 -56.7231 -179.2154 65.5573 59.3704 -63.1219 -178.3492 59.8455 179.9597 -59.9656 -178.2538 -58.1396 61.9351 -62.134 57.9802 178.0549 0.1533 179.8234 -179.711 -0.0409 -179.8487 0.1738 -0.0269 179.9956 179.6611 -0.3229 0.0631 -179.9209 0.0715 -179.9406 -179.9506 0.0372 -0.0196 179.9831 179.9642 -0.0331 -0.0501 179.9472 179.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13779999999997 AuxInfo=1/0/N:10,6,4,13,14,11,12,5,8,9,7,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:29NNN2CCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s2;s3s8;s6;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s1;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.459051 0.000000 2.488780 2.314404 0.000000 2.542110 4.576439 3.719004 0.000000 1.492737 3.796766 2.940982 1.534675 0.000000 3.171560 4.474080 3.355104 1.533982 2.553444 0.000000 1.413600 1.434453 1.352925 3.355886 2.472584 3.362743 0.000000 3.610002 1.415391 2.338072 5.483288 4.734764 5.076055 2.275003 0.000000 3.593767 2.281762 1.414855 5.034995 4.311536 4.477490 2.207945 1.440676 0.000000 4.588712 5.812259 4.797154 2.533140 3.904257 1.526073 4.826778 6.372963 5.796335 0.000000 4.948941 2.571684 3.663727 6.838292 6.127209 6.341854 3.658974 1.398789 2.481801 7.544425 0.000000 4.940332 3.611341 2.555090 6.128585 5.484845 5.380478 3.585884 2.461120 1.402444 6.563801 2.878292 0.000000 5.956411 3.756351 4.184291 7.637862 6.959575 6.966796 4.575829 2.377624 2.788609 8.110434 1.391288 2.449537 0.000000 5.952329 4.154859 3.757557 7.335444 6.690671 6.557005 4.546796 2.768533 2.390801 7.679590 2.450219 1.390054 1.413316 0.000000 2.771542 4.753904 4.410612 1.106279 2.186555 2.176963 3.757239 5.829997 5.631397 2.803111 7.128491 6.820409 8.062031 7.929421 0.000000 3.465519 5.616621 4.532084 1.109377 2.160348 2.171702 4.325799 6.475871 5.896775 2.722131 7.847225 6.893589 8.580160 8.167384 1.760403 0.000000 2.145027 4.017306 2.538335 2.190693 1.116851 2.770076 2.593338 4.665247 3.939694 4.164555 6.053353 4.932029 6.696198 6.227653 3.113498 2.558121 0.000000 2.089352 4.513564 3.877571 2.185428 1.115158 3.510334 3.302507 5.548911 5.216437 4.702928 6.919034 6.399982 7.808673 7.587617 2.568581 2.435756 1.787265 0.000000 3.467043 4.606137 2.955713 2.177652 2.738717 1.110523 3.393081 4.960257 4.074718 2.174276 6.223206 4.781585 6.663302 6.049998 3.094832 2.573007 2.485804 3.731517 0.000000 2.897335 3.658484 2.935336 2.180078 2.840791 1.107536 2.797480 4.240749 3.843648 2.169392 5.435654 4.821851 6.124828 5.866397 2.521406 3.092921 3.150775 3.880851 1.757743 0.000000 1.025952 2.653596 3.271252 2.670732 2.104287 3.345287 2.049409 3.975330 4.224354 4.573147 5.212333 5.605395 6.344484 6.506353 2.475888 3.659466 3.004501 2.539270 3.922309 2.944878 0.000000 2.770679 1.001789 3.269125 5.015914 4.240031 5.092738 2.191022 2.157460 3.246843 6.370605 2.949405 4.528619 4.283697 4.913719 4.995751 6.070442 4.645177 4.794171 5.377062 4.262990 2.672297 0.000000 4.797035 6.033503 5.409856 2.802057 4.262243 2.184867 5.187951 6.745605 6.380826 1.095258 7.879858 7.262506 8.573291 8.300617 2.623078 3.056659 4.764451 4.951915 3.098822 2.550631 4.544493 6.441433 0.000000 5.253870 6.083901 5.014026 3.489548 4.717678 2.173758 5.223032 6.435612 5.807724 1.096638 7.487824 6.391246 7.911835 7.423951 3.799979 3.744626 4.841669 5.617290 2.510499 2.494552 5.271052 6.708837 1.766254 0.000000 5.168815 6.649856 5.413664 2.814076 4.204891 2.183450 5.531528 7.212614 6.511830 1.095844 8.433589 7.220033 8.952760 8.415075 3.198125 2.548180 4.357100 4.850985 2.539830 3.092916 5.242035 7.229394 1.767417 1.764800 0.000000 5.370989 2.915947 4.509115 7.386127 6.684335 6.984372 4.231215 2.171587 3.470363 8.151422 1.084557 3.962845 2.166979 3.439378 7.534019 8.438293 6.753487 7.403497 7.001446 6.019193 5.467186 2.926214 8.362446 8.130808 9.088523 0.000000 5.350158 4.444183 2.863950 6.189627 5.612765 5.379114 4.114264 3.450379 2.163392 6.487696 3.966169 1.087893 3.444930 2.173601 7.008234 6.813863 4.890515 6.524923 4.595804 5.012446 6.104950 5.408035 7.310098 6.272320 7.012570 5.050724 0.000000 6.979240 4.690219 5.273021 8.693626 8.028021 7.996886 5.618364 3.372545 3.877113 9.090036 2.147769 3.419212 1.089095 2.159792 9.079812 9.649809 7.781827 8.863432 7.710827 7.121616 7.314181 5.088440 9.522133 8.837521 9.956696 2.496488 4.325567 0.000000 6.973726 5.243074 4.680792 8.228278 7.620279 7.369390 5.577663 3.857156 3.383444 8.413687 3.419608 2.147194 2.159008 1.089167 8.874645 9.005242 7.072836 8.523341 6.774134 6.732480 7.558138 5.998593 9.092047 8.067152 9.104126 4.318487 2.505506 2.460032 0.000000 1.4049227 0.3509279 0.3162453 -9.92794 -9.91872 -9.89904 -9.89414 -9.89127 -9.88963 -9.88819 -9.88095 -9.87273 -0.92924 -0.84823 -0.79859 -0.76053 -0.71592 -0.67063 -0.66318 -0.64062 -0.57796 -0.56368 -0.55052 -0.53413 -0.51621 -0.49381 -0.46473 -0.44243 -0.41553 -0.40527 -0.39430 -0.38627 -0.38275 -0.37917 -0.37546 -0.36878 -0.33127 -0.31745 -0.31459 -0.30843 -0.30485 -0.29821 -0.28192 -0.27602 -0.26459 -0.23676 -0.21117 -0.19621 -0.17133 -0.03151 -0.00749 0.02246 0.04376 0.06967 0.09389 0.10075 0.10751 0.11639 0.12249 0.12854 0.13679 0.14239 0.14392 0.15250 0.16100 0.16568 0.16984 0.17933 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-0.36163 0.09078 -0.46812 -0.12390 -0.20533 0.17030 -0.41025 -0.61648 -0.87182 0.46509 -0.01010 -0.15937 0.68129 0.27367 -0.33935 0.27211 -0.40188 -0.80509 -0.85654 -0.17205 0.52523 2.35895 -0.57766 -2.81319 -0.38729 0.72677 0.71293 -0.48424 -1.50009 -2.46660 -0.12369 -0.23646 -0.06420 -0.08324 0.00115 -0.11151 -0.05030 -0.02185 -0.01535 -0.00168 0.00456 -0.00521 0.03404 -0.05574 0.02069 -0.06605 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15927 0.83101 0.83076 0.75857 0.96015 0.98621 1.12493 0.15042 0.14490 0.38384 1.15913 0.83114 0.82263 0.74444 0.98892 1.06791 1.06407 0.19512 0.31730 0.29317 1.15974 0.83033 0.87808 0.77466 0.96412 1.03310 0.92791 0.11372 0.28852 0.14738 1.17431 0.81423 0.72768 0.60047 0.88160 0.90376 0.87562 0.14014 0.18818 0.06480 1.17433 0.81423 0.72921 0.66303 0.83127 0.86236 0.92912 0.09735 0.13847 0.19412 1.17427 0.81429 0.72499 0.59674 0.89027 0.92148 0.85436 0.08798 0.19389 0.05417 1.17444 0.81426 0.78025 0.23857 0.83704 0.82499 0.85390 -0.00866 0.19956 0.10793 1.17433 0.81401 0.76054 0.30388 0.87654 0.88864 0.82866 -0.06988 0.05038 0.08985 1.17434 0.81396 0.76378 0.38399 0.84679 0.86411 0.88802 0.00979 0.12821 0.09028 1.17422 0.81433 0.72511 0.68205 0.89547 0.91628 0.90878 0.17966 0.21642 0.19765 1.17430 0.81414 0.74684 0.51082 0.88965 0.88821 0.87366 0.07518 0.20934 0.18620 1.17434 0.81408 0.75161 0.52786 0.89751 0.88431 0.85604 0.05842 0.19751 0.18432 1.17437 0.81417 0.75358 0.50704 0.91057 0.86600 0.84655 0.15623 0.09929 0.09394 1.17437 0.81417 0.75316 0.50716 0.90113 0.86287 0.86114 0.08426 0.08520 0.18540 0.51520 0.29719 0.51180 0.28819 0.50291 0.24235 0.51321 0.26687 0.51028 0.26751 0.51465 0.28318 0.50108 0.22599 0.49843 0.20423 0.51570 0.27858 0.51451 0.26196 0.51508 0.27512 0.51989 0.24628 0.51609 0.23655 0.51933 0.25699 0.51934 0.25594 1.6762 2.6714 -2.1477 3.8156 -76.2259 -80.5872 -80.3737 -1.7954 -4.5402 -8.4799 2.8364 -1.5249 -1.3115 -1.7954 -4.5402 -8.4799 -79.8983 -8.0037 6.0667 -27.9691 0.7552 0.7912 -29.4288 3.3733 -7.8140 5.6299 -3736.4368 -395.0418 -816.2439 45.6261 29.8189 109.7416 -9.2880 122.7054 -23.9849 -674.6829 -750.5617 -173.5913 -20.2353 41.6917 54.0477 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 0 174.13779999999997 AuxInfo=1/0/N:10,6,4,13,14,11,12,5,8,9,7,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:29NNN2CCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s2;s3s8;s6;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s1;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435847 0.000000 2.423220 2.294614 0.000000 2.527650 4.733770 3.944377 0.000000 1.473952 3.796401 2.945708 1.547504 0.000000 3.116196 4.710944 3.794416 1.544890 2.587852 0.000000 1.378788 1.408706 1.347280 3.533922 2.495528 3.633611 0.000000 3.587078 1.412712 2.346808 5.698222 4.752288 5.438486 2.269505 0.000000 3.536686 2.256017 1.415191 5.270523 4.315862 4.934460 2.190467 1.438098 0.000000 4.533536 6.074030 5.291140 2.570320 3.961380 1.543239 5.113242 6.798795 6.345745 0.000000 4.935869 2.580024 3.682545 7.062755 6.150286 6.713375 3.658701 1.405308 2.496647 7.995645 0.000000 4.888171 3.596622 2.560288 6.390450 5.494420 5.903648 3.577600 2.461581 1.411600 7.233423 2.894881 0.000000 5.956695 3.783407 4.222148 7.911707 7.004118 7.431950 4.597587 2.404020 2.824352 8.696429 1.416977 2.474696 0.000000 5.934448 4.168493 3.789913 7.622848 6.728104 7.083447 4.563241 2.787731 2.424853 8.359415 2.473233 1.414517 1.421879 0.000000 2.794263 4.982195 4.675151 1.111470 2.189887 2.185438 3.981290 6.116800 5.926393 2.793685 7.431738 7.147035 8.418410 8.293484 0.000000 3.451994 5.723740 4.668456 1.109783 2.162826 2.182781 4.443080 6.623882 6.047334 2.812151 8.008997 7.063792 8.779336 8.368435 1.775678 0.000000 2.072326 3.927408 2.429477 2.188454 1.103442 2.810287 2.522944 4.586862 3.840066 4.254039 5.984160 4.837699 6.641570 6.162944 3.105214 2.539010 0.000000 2.113785 4.441635 3.761487 2.188136 1.108512 3.534454 3.244763 5.465593 5.096151 4.753567 6.839781 6.271131 7.732917 7.489576 2.543815 2.446843 1.788470 0.000000 3.454340 4.848786 3.434462 2.174401 2.809056 1.107509 3.678123 5.329514 4.555729 2.186493 6.598881 5.328321 7.128364 6.582836 3.095004 2.526516 2.578646 3.791113 0.000000 2.773361 3.912084 3.401504 2.177335 2.814179 1.107537 3.067941 4.645394 4.351095 2.182769 5.847549 5.395401 6.639236 6.445588 2.548907 3.094502 3.113485 3.845230 1.767276 0.000000 1.019003 2.639911 3.318042 2.893138 2.154922 3.575912 2.077157 3.987941 4.253133 4.808074 5.218732 5.651142 6.391161 6.566449 2.752643 3.860097 2.992153 2.510590 4.149527 3.131485 0.000000 2.770322 1.017741 3.268282 5.091732 4.236594 5.177531 2.177865 2.172483 3.246458 6.439629 2.968442 4.540119 4.328122 4.950246 5.122783 6.126534 4.585542 4.760205 5.497568 4.323899 2.581790 0.000000 4.707894 6.271342 5.862394 2.840365 4.285638 2.200844 5.441202 7.149040 6.898216 1.107149 8.313947 7.903926 9.147721 8.964597 2.609107 3.182524 4.817539 4.966514 3.113478 2.553645 4.745956 6.466255 0.000000 5.193988 6.378749 5.579605 3.532945 4.781426 2.200517 5.535939 6.931663 6.459146 1.105409 8.020248 7.204173 8.611216 8.246643 3.812458 3.825321 4.937851 5.674814 2.532829 2.527354 5.508341 6.786398 1.786873 0.000000 5.145891 6.902877 5.883676 2.840717 4.285707 2.200206 5.813172 7.617590 7.031873 1.106766 8.865279 7.858787 9.513293 9.065587 3.152470 2.630288 4.490068 4.928544 2.556125 3.110206 5.481527 7.313782 1.785882 1.786377 0.000000 5.384264 2.948669 4.541683 7.601349 6.721595 7.307141 4.246801 2.195645 3.497169 8.531930 1.095582 3.990440 2.191257 3.467879 7.828669 8.603577 6.705019 7.353930 7.329919 6.369083 5.469425 2.960742 8.724657 8.572319 9.457515 0.000000 5.296360 4.433750 2.873185 6.460642 5.624092 5.942727 4.113506 3.458507 2.178789 7.228518 3.989265 1.094388 3.471909 2.195158 7.336706 6.987743 4.800747 6.390183 5.195399 5.614080 6.167921 5.424046 8.016897 7.177986 7.727247 5.084826 0.000000 6.986320 4.722675 5.317073 8.971689 8.077218 8.460080 5.643880 3.402484 3.919744 9.680615 2.174626 3.457621 1.095621 2.180629 9.443725 9.856756 7.734591 8.793083 8.171605 7.629951 7.358201 5.135643 10.104928 9.543629 10.524939 2.515936 4.366603 0.000000 6.955223 5.262437 4.712965 8.523902 7.656828 7.920139 5.596706 3.883345 3.419566 9.146780 3.455292 2.172864 2.177251 1.095807 9.250075 9.210659 7.007324 8.417870 7.326573 7.334664 7.626392 6.043319 9.814707 8.962508 9.809126 4.359610 2.524489 2.494724 0.000000 1.5167388 0.3144246 0.2955525 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= 166 166 166 166 166 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 5961 LenP2D= 19947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.06D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -591.329948725158 -591.346758660115 -0.016809934957 -591.562113648068 -0.215354987952 -591.566820307464 -0.004706659396 -591.631305213785 -0.064484906321 -591.634335787384 -0.003030573599 -591.634671200589 -0.000335413205 -591.634711909636 -0.000040709047 -591.634714392401 -0.000002482765 -591.634666652160 0.000047740241 -591.634666838114 -0.000000185953 -591.634666861219 -0.000000023105 -591.634666951109 -0.000000089890 -591.634666955014 -0.000000003905 -591.634666955151 -0.000000000138 -591.634666955187 -0.000000000036 -591.634666955189 -0.000000000002 -591.634666955 17 5.888266877307e+02 -3.073493474116e+03 1.044037186666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.59468323e-01 1.05099361e+00 -8.44971893e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008369049 -0.004490746 0.026160348 0.003493468 -0.027385903 0.019524406 0.007108820 0.001630012 -0.009828427 -0.000446608 -0.003945713 0.001451676 0.002408208 -0.011949372 -0.017184410 -0.004032059 -0.001379849 0.003652027 -0.008879537 0.008461733 -0.006097025 0.007290325 -0.000464260 0.000115345 0.008979090 0.008603100 -0.013319698 -0.000775315 0.001807400 0.005586299 0.008761468 0.005888832 -0.010082141 0.012288413 -0.007541462 -0.000383699 -0.012903444 -0.001978090 0.008904566 -0.013517616 0.002296826 0.006191158 0.000252284 0.003073026 -0.002171543 -0.000815549 -0.001416410 0.000269983 -0.000837986 0.010442211 -0.003066465 0.000243441 0.000844627 0.004186364 0.001469020 0.001387234 -0.002241731 0.000540088 0.000277800 -0.000313266 -0.000837967 0.001026798 -0.004786932 0.001209361 0.009276984 -0.011731694 0.003274086 0.006208112 -0.003260744 -0.001622077 0.001628793 0.005676044 0.004794953 -0.005306308 -0.000111043 -0.003265563 0.006137076 -0.003275355 0.001057380 -0.003403846 0.002429318 -0.004114672 0.001954133 0.000537848 -0.002752966 -0.001682740 0.003168790 0.027385903 0.007387329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -591.642408455786 -591.642466079891 -0.000057624105 -591.642465909154 0.000000170737 -591.642466307357 -0.000000398202 -591.642466343636 -0.000000036280 -591.642466345438 -0.000000001802 -591.642466345518 -0.000000000080 -591.642466345548 -0.000000000030 -591.642466345550 -0.000000000002 -591.642466346 9 5.886212111013e+02 -3.052629002020e+03 1.033760731751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 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 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 -14.044378 -14.025580 -13.968565 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15903 0.83130 0.81152 0.71234 0.98019 1.03224 1.12381 0.16248 0.20668 0.34915 1.15910 0.83116 0.82158 0.73732 0.99200 1.04011 1.09786 0.18160 0.27325 0.35355 1.15972 0.83036 0.87742 0.76338 0.95151 1.04168 0.93981 0.09838 0.27662 0.19126 1.17433 0.81424 0.72731 0.60721 0.87176 0.90549 0.87121 0.11802 0.17517 0.07587 1.17432 0.81424 0.72977 0.65870 0.84502 0.84546 0.94117 0.07699 0.12800 0.18868 1.17429 0.81432 0.72509 0.60100 0.88339 0.91579 0.85725 0.09413 0.18261 0.07755 1.17437 0.81430 0.78011 0.17889 0.84286 0.84295 0.86044 -0.01220 0.18914 0.13779 1.17433 0.81402 0.76000 0.30419 0.86832 0.89736 0.82831 -0.09055 0.02208 0.10685 1.17435 0.81397 0.76345 0.39229 0.85366 0.87040 0.87104 0.00039 0.11697 0.11405 1.17426 0.81436 0.72414 0.68991 0.88304 0.90936 0.90719 0.16878 0.21510 0.20735 1.17433 0.81418 0.74480 0.52876 0.88314 0.89325 0.85515 0.06585 0.20434 0.20530 1.17437 0.81411 0.75032 0.54304 0.89089 0.89239 0.83566 0.04875 0.19442 0.19813 1.17440 0.81421 0.75256 0.51970 0.90538 0.87112 0.82777 0.14666 0.07939 0.13420 1.17441 0.81419 0.75272 0.51979 0.89768 0.86849 0.83901 0.09333 0.07003 0.20098 0.51320 0.30723 0.51190 0.29091 0.50705 0.23305 0.51530 0.26865 0.51251 0.27483 0.51380 0.28150 0.49889 0.22025 0.49223 0.21183 0.51097 0.28646 0.51092 0.26939 0.51082 0.28224 0.51513 0.25947 0.51356 0.24635 0.51634 0.26484 0.51639 0.26436 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 N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.368744 -0.487540 -0.130134 -0.340611 -0.402361 -0.325415 0.191369 0.315092 0.029432 -0.693502 -0.369092 -0.342089 -0.225388 -0.230641 0.179573 0.197194 0.259894 0.216052 0.212658 0.204702 0.280861 0.295935 0.202567 0.219683 0.206937 0.225400 0.240092 0.218824 0.219252 0.00000 8.92866054e-01 1.12656584e+00 -1.13395116e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2694 2.8634 -2.8822 4.6537 -78.0400 -79.7761 -78.8981 -1.8872 -5.7651 -8.2401 0.8648 -0.8714 0.0066 -1.8872 -5.7651 -8.2401 -73.5266 -3.5324 -7.6441 -25.8618 -2.2507 1.6022 -16.0307 2.8082 -8.8674 6.5836 -4208.0052 -421.1835 -667.2429 15.6648 -16.7141 78.6085 -12.8227 67.4580 -9.9415 -752.6500 -807.3354 -159.1083 -24.4423 24.9245 48.8568 0 -591.6424663 6.928E-9 3.459E-5 0.6429291,-0.6478592,0.0049302,-1.4030536,-4.2862185,-6.1262989 C01 [X(C11H15N3)] 0.8928661 1.1265658 -1.1339512 @ -0.000039813 0.000041852 -0.000032331 -0.000060353 -0.000011130 -0.000003192 -0.000000998 -0.000106674 0.000001146 0.000009725 0.000028749 -0.000000636 -0.000019528 -0.000057618 0.000006875 -0.000072300 -0.000020834 -0.000028868 0.000069730 0.000066299 -0.000075503 -0.000036927 0.000024763 -0.000057143 -0.000026644 0.000043753 0.000103394 0.000064601 0.000015467 0.000047278 0.000058989 -0.000008106 -0.000054295 0.000073864 0.000008158 -0.000013880 -0.000011603 -0.000058446 0.000047246 -0.000054568 0.000051624 -0.000026831 0.000004153 -0.000009710 0.000009006 0.000012678 -0.000004121 0.000012702 -0.000006044 0.000013034 0.000004448 0.000000620 0.000015521 0.000001505 0.000006384 -0.000005640 -0.000001259 0.000014049 -0.000004000 0.000014487 0.000017767 -0.000006690 0.000038737 0.000045916 0.000002337 0.000035439 -0.000011381 -0.000014238 -0.000001955 -0.000001745 -0.000012895 -0.000011523 -0.000018621 -0.000003835 -0.000000748 -0.000010392 -0.000001617 0.000016258 -0.000014160 0.000002635 -0.000009964 0.000004846 0.000015029 -0.000010616 0.000001755 -0.000003666 -0.000009775 174.13779999999997 AuxInfo=1/0/N:10,6,4,13,14,11,12,5,8,9,7,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:29NNN2CCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s2;s3s8;s6;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s1;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000284016 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.13779999999997 0 1 AuxInfo=1/0/N:10,6,4,13,14,11,12,5,8,9,7,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:29NNN2CCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s2;s3s8;s6;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s1;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22700.inp" -scrdir="/scratch/" chk=000284016-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 000284016 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000203 0.000071 0.066035 0.032071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.169245e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 838.6045757423 170 396 170 51 51 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 0 174.13779999999997 AuxInfo=1/0/N:10,6,4,13,14,11,12,5,8,9,7,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:29NNN2CCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s2;s3s8;s6;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s1;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435846 0.000000 2.423221 2.294615 0.000000 2.527651 4.733770 3.944377 0.000000 1.473952 3.796401 2.945708 1.547505 0.000000 3.116196 4.710943 3.794415 1.544890 2.587852 0.000000 1.378789 1.408706 1.347281 3.533922 2.495529 3.633610 0.000000 3.587078 1.412712 2.346808 5.698222 4.752288 5.438485 2.269504 0.000000 3.536686 2.256017 1.415191 5.270523 4.315862 4.934459 2.190467 1.438098 0.000000 4.533536 6.074029 5.291140 2.570319 3.961380 1.543239 5.113242 6.798795 6.345745 0.000000 4.935869 2.580024 3.682545 7.062755 6.150286 6.713374 3.658700 1.405308 2.496647 7.995645 0.000000 4.888172 3.596623 2.560289 6.390450 5.494420 5.903648 3.577600 2.461581 1.411601 7.233423 2.894881 0.000000 5.956696 3.783407 4.222149 7.911707 7.004118 7.431950 4.597587 2.404021 2.824352 8.696429 1.416977 2.474697 0.000000 5.934447 4.168493 3.789913 7.622847 6.728103 7.083447 4.563240 2.787730 2.424853 8.359415 2.473233 1.414517 1.421879 0.000000 2.794263 4.982194 4.675150 1.111470 2.189887 2.185438 3.981290 6.116799 5.926393 2.793685 7.431738 7.147035 8.418410 8.293483 0.000000 3.451993 5.723739 4.668456 1.109783 2.162826 2.182781 4.443080 6.623882 6.047334 2.812151 8.008996 7.063792 8.779336 8.368434 1.775678 0.000000 2.072326 3.927408 2.429477 2.188454 1.103442 2.810287 2.522945 4.586863 3.840066 4.254039 5.984160 4.837700 6.641571 6.162944 3.105214 2.539009 0.000000 2.113785 4.441635 3.761487 2.188136 1.108512 3.534454 3.244764 5.465593 5.096150 4.753566 6.839781 6.271132 7.732918 7.489575 2.543815 2.446843 1.788470 0.000000 3.454340 4.848786 3.434461 2.174400 2.809056 1.107509 3.678123 5.329513 4.555728 2.186493 6.598881 5.328322 7.128364 6.582836 3.095004 2.526516 2.578646 3.791113 0.000000 2.773361 3.912083 3.401503 2.177335 2.814179 1.107536 3.067941 4.645393 4.351095 2.182769 5.847548 5.395401 6.639236 6.445587 2.548907 3.094502 3.113485 3.845229 1.767276 0.000000 1.019003 2.639910 3.318042 2.893138 2.154922 3.575911 2.077157 3.987940 4.253132 4.808074 5.218732 5.651142 6.391161 6.566449 2.752643 3.860097 2.992153 2.510590 4.149527 3.131485 0.000000 2.770323 1.017742 3.268283 5.091733 4.236595 5.177531 2.177866 2.172483 3.246458 6.439629 2.968441 4.540119 4.328122 4.950245 5.122783 6.126534 4.585543 4.760205 5.497568 4.323899 2.581790 0.000000 4.707895 6.271342 5.862393 2.840364 4.285638 2.200844 5.441202 7.149040 6.898216 1.107148 8.313948 7.903927 9.147721 8.964597 2.609107 3.182524 4.817539 4.966514 3.113478 2.553645 4.745957 6.466256 0.000000 5.193988 6.378748 5.579604 3.532945 4.781426 2.200517 5.535939 6.931663 6.459147 1.105409 8.020248 7.204174 8.611216 8.246643 3.812458 3.825321 4.937852 5.674813 2.532829 2.527354 5.508341 6.786398 1.786873 0.000000 5.145891 6.902876 5.883675 2.840716 4.285706 2.200206 5.813172 7.617590 7.031872 1.106767 8.865279 7.858788 9.513293 9.065586 3.152471 2.630288 4.490068 4.928544 2.556125 3.110207 5.481527 7.313782 1.785881 1.786377 0.000000 5.384264 2.948669 4.541684 7.601349 6.721596 7.307141 4.246801 2.195645 3.497170 8.531930 1.095582 3.990440 2.191258 3.467880 7.828669 8.603577 6.705020 7.353930 7.329919 6.369083 5.469425 2.960742 8.724657 8.572319 9.457516 0.000000 5.296360 4.433750 2.873185 6.460642 5.624092 5.942727 4.113506 3.458507 2.178789 7.228518 3.989265 1.094388 3.471910 2.195159 7.336705 6.987743 4.800747 6.390183 5.195398 5.614079 6.167921 5.424047 8.016897 7.177987 7.727246 5.084828 0.000000 6.986320 4.722675 5.317073 8.971689 8.077218 8.460080 5.643879 3.402484 3.919745 9.680615 2.174626 3.457621 1.095621 2.180629 9.443724 9.856756 7.734592 8.793083 8.171605 7.629951 7.358201 5.135642 10.104929 9.543630 10.524939 2.515937 4.366604 0.000000 6.955224 5.262437 4.712965 8.523902 7.656828 7.920138 5.596706 3.883345 3.419567 9.146780 3.455292 2.172864 2.177251 1.095807 9.250075 9.210658 7.007324 8.417871 7.326573 7.334663 7.626392 6.043320 9.814707 8.962508 9.809126 4.359611 2.524489 2.494724 0.000000 C11H15N3 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 0 174.13779999999997 AuxInfo=1/0/N:10,6,4,13,14,11,12,5,8,9,7,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:29NNN2CCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s2;s3s8;s6;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s1;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5167388 0.3144246 0.2955525 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 5961 LenP2D= 19947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.06D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -591.348317899849 -591.369991298317 -0.021673398469 -591.576652629410 -0.206661331092 -591.578554403716 -0.001901774307 -591.639664725743 -0.061110322027 -591.642205080662 -0.002540354919 -591.642496047563 -0.000290966901 -591.642531049882 -0.000035002320 -591.642532902482 -0.000001852600 -591.642487811950 0.000045090533 -591.642488034851 -0.000000222901 -591.642488024131 0.000000010720 -591.642488075706 -0.000000051575 -591.642488077515 -0.000000001810 -591.642488077560 -0.000000000044 -591.642488077602 -0.000000000043 -591.642488077594 0.000000000008 -591.642488078 17 5.886211850067e+02 -3.052628866317e+03 1.033760617491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148985. 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= 14535 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= 6.74D-15 1.11D-09 XBig12= 3.93D+02 1.40D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.74D-15 1.11D-09 XBig12= 8.00D+01 1.78D+00. 87 vectors produced by pass 2 Test12= 6.74D-15 1.11D-09 XBig12= 4.30D-01 1.02D-01. 87 vectors produced by pass 3 Test12= 6.74D-15 1.11D-09 XBig12= 1.83D-04 1.58D-03. 48 vectors produced by pass 4 Test12= 6.74D-15 1.11D-09 XBig12= 2.61D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 6.74D-15 1.11D-09 XBig12= 3.40D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 6.74D-15 1.11D-09 XBig12= 1.23D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.272 25.869 119.469 14.385 -18.585 103.610 344.790 67.116 228.826 36.275 -65.798 191.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1285.500S 2018-03-26T18:01:49.000+02:00 -14.04438 -14.02557 -13.96858 -9.99680 -9.93408 -9.92987 -9.91598 -9.89988 -9.89465 -9.89106 -9.88833 -9.88791 -9.88466 -9.87850 -0.93524 -0.85086 -0.79676 -0.75165 -0.71365 -0.66687 -0.65906 -0.63922 -0.58040 -0.56129 -0.55455 -0.53465 -0.51554 -0.49560 -0.46497 -0.44011 -0.41905 -0.40387 -0.39714 -0.38429 -0.37860 -0.37601 -0.37421 -0.36813 -0.33560 -0.31723 -0.30994 -0.30915 -0.30144 -0.29332 -0.28259 -0.27803 -0.26207 -0.23521 -0.20905 -0.19106 -0.16432 -0.02667 -0.00376 0.03348 0.03515 0.06761 0.09136 0.09993 0.10472 0.11554 0.12385 0.12706 0.13761 0.14386 0.15074 0.15368 0.15882 0.16396 0.16593 0.17619 0.18977 0.19379 0.20412 0.20612 0.21046 0.21551 0.22847 0.23286 0.24491 0.26257 0.26799 0.27397 0.27909 0.28991 0.29421 0.30409 0.31323 0.31528 0.32306 0.33438 0.34266 0.34748 0.35465 0.36222 0.37520 0.38170 0.39306 0.39536 0.40421 0.40430 0.41299 0.42253 0.42763 0.44314 0.44439 0.45259 0.45752 0.47369 0.48568 0.49413 0.51168 0.54570 0.59256 0.59628 0.60968 0.61829 0.62968 0.63645 0.64235 0.65532 0.66857 0.71206 0.73140 0.74059 0.79133 0.82708 0.84255 0.87506 0.90654 0.91839 0.92659 0.93365 0.95320 0.96964 0.98632 1.00077 1.02107 1.04296 1.05080 1.07812 1.09039 1.11001 1.12023 1.13507 1.14453 1.15840 1.19024 1.20793 1.21862 1.26658 1.30090 1.39067 1.43927 1.46953 1.50405 1.54642 22.31813 22.46677 22.50614 22.55597 22.58876 22.59423 22.64704 22.65185 22.66727 22.68501 22.78612 31.48184 31.52801 31.59128 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 N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.368751 -0.487567 -0.130072 -0.340547 -0.402442 -0.325348 0.191259 0.315163 0.029356 -0.693516 -0.369027 -0.342053 -0.225395 -0.230645 0.179557 0.197177 0.259932 0.216076 0.212640 0.204676 0.280858 0.295939 0.202570 0.219677 0.206942 0.225365 0.240074 0.218830 0.219270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N C C C C C C C C C C C -0.087893 -0.191627 -0.130072 0.036186 0.073566 0.091968 0.191259 0.315163 0.029356 -0.064328 -0.143662 -0.101979 -0.006564 -0.011375 0.00000 -8.87644854e-01 -1.33150527e+00 8.89392859e-01 2.05272141e+02 2.58691177e+01 1.19469413e+02 1.43848506e+01 -1.85847021e+01 1.03609646e+02 -8.2540 -1.7953 -0.0007 -0.0002 0.0003 9.0443 20.4337 37.8981 72.6485 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 19.5262 37.8485 72.5355 98.2986 134.8253 174.6308 222.6646 239.9922 243.3403 278.3086 309.8792 334.5483 362.8130 428.9412 457.3760 509.6170 524.1400 559.6038 578.8569 612.1997 681.2686 693.2971 733.6236 744.2039 759.9424 807.1436 832.6703 847.6749 854.0174 878.5284 919.0902 937.4773 964.5360 967.0419 986.7165 1009.5617 1049.8372 1102.7122 1106.6331 1118.6683 1135.8839 1160.5921 1205.8167 1210.7167 1234.5343 1245.7476 1271.1099 1285.3287 1295.9377 1312.5733 1332.6906 1356.7747 1364.9923 1388.3221 1412.2940 1456.8632 1457.6597 1463.3799 1470.5057 1472.5462 1477.0250 1484.6705 1499.3084 1583.7743 1612.1798 1642.8856 2950.7664 2968.9559 2980.5856 2986.5932 3004.5525 3035.7901 3066.9678 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