Gaussian 09 GINC-KIMIK2079 CBGUSER 000285840 EM64L-G09RevD.01 28-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 150.1164 0 1 AuxInfo=1/0/N:9,10,11,12,4,5,7,8,6,2,3,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.2/rA:31NNN2CCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1s2s3;s2;s3;s7;s7;s8;s8;s4;s4;s5;s5;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1495.inp" -scrdir="/scratch/" chk=000285840.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 000285840 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 4 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 6 7 17 6 8 5 13 14 15 16 9 10 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4937 1.4938 1.4621 1.4318 1.5005 1.0254 1.2976 1.4803 1.5138 1.0924 1.0947 1.0942 1.0934 1.5342 1.5333 1.1245 1.5364 1.5364 1.1229 1.0973 1.0946 1.0955 1.0932 1.0947 1.1001 1.0972 1.0965 1.0932 1.0962 1.0974 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 5 6 6 7 6 1 1 5 5 13 1 1 4 4 15 1 1 2 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 1 1 2 2 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 7 17 17 8 13 14 13 14 14 15 16 15 16 16 2 3 3 9 10 18 10 18 18 11 12 19 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 119.9821 121.4836 118.223 113.2567 112.3865 124.4584 120.8734 115.0014 119.9248 120.6106 111.7158 115.0108 120.8419 120.4876 119.9576 111.7897 112.8843 126.0445 121.0405 107.1411 112.0787 107.5238 111.2775 109.5295 109.1879 110.9741 106.5012 110.8953 111.0907 108.7626 108.5889 111.1249 112.5135 110.5635 107.5019 107.5379 107.3781 112.7068 111.1363 110.4675 107.5559 107.7365 106.9948 111.4045 111.1986 111.3326 106.9355 108.0884 107.6812 111.0802 111.1063 111.2961 106.5399 108.4957 108.1434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 4 4 5 5 7 7 17 17 6 6 6 17 17 17 8 8 6 6 6 13 13 14 14 2 2 2 10 10 10 18 18 18 2 2 2 9 9 9 18 18 18 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 8 8 8 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 14 15 16 2 3 2 3 1 3 1 3 9 10 18 9 10 18 1 2 11 12 19 15 16 15 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2.8105 -136.1676 138.7152 -0.3671 -113.1746 68.8381 -40.9519 141.0609 -167.596 10.5047 -33.078 145.0226 -163.8495 73.8127 -46.1883 61.2626 -61.0752 178.9238 -8.5103 173.654 72.9822 -165.9872 -48.0199 -146.7182 0.0563 0.0644 146.8388 53.9059 -66.7011 173.245 176.7419 56.1349 -63.919 -62.4362 176.9568 56.9029 59.0818 179.9012 -61.4934 -60.8704 59.949 178.5544 178.1074 -61.0733 57.5322 -62.4528 56.731 176.81 179.2608 -61.5554 58.5236 59.7982 178.982 -60.939 58.9845 -59.429 179.9927 179.9404 61.5269 -59.0514 -60.4933 -178.9068 60.5149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5816 LenP2D= 19459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.43D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00284 0.00285 0.00301 0.00326 0.00588 0.00711 0.01208 0.01305 0.02300 0.02960 0.03490 0.03745 0.03853 0.04143 0.04275 0.04528 0.04561 0.04843 0.05141 0.05448 0.05480 0.05523 0.05538 0.05576 0.05652 0.05657 0.05674 0.05913 0.07008 0.09500 0.12113 0.15150 0.15408 0.15772 0.15938 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16069 0.16117 0.16262 0.16552 0.17225 0.17633 0.17985 0.19661 0.22302 0.24627 0.25985 0.27909 0.28658 0.28955 0.29113 0.29644 0.29766 0.31002 0.31276 0.31621 0.31949 0.33697 0.33926 0.33981 0.33996 0.34034 0.34093 0.34136 0.34205 0.34256 0.34284 0.34323 0.34362 0.34416 0.34452 0.34513 0.34544 0.36008 0.36941 0.37627 0.41935 0.44031 0.69806 RFO step: Lambda=-3.11310374D-07. 1 2 3 0.00219248 0.00000181 0.00000000 0.00000318 0.00000300 0.00000300 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.83139 2.84177 2.73072 2.64474 2.79443 1.93095 2.47533 2.80093 2.88280 2.07342 2.06863 2.06857 2.07449 2.91314 2.92632 2.08775 2.93127 2.91447 2.10487 2.08727 2.09456 2.08706 2.09177 2.09001 2.08499 2.08755 2.08894 2.09070 2.08761 2.08794 2.09034 2.11952 2.13098 2.12293 2.04146 2.04810 2.12972 2.05969 2.01692 2.03504 2.09891 2.01376 2.01500 2.06410 2.08719 2.04112 2.01814 1.97027 2.20328 2.10820 1.90400 1.95136 1.84447 1.95675 1.91968 1.88412 1.91470 1.88386 1.96500 1.94301 1.87112 1.88684 1.93784 1.93993 1.92536 1.89130 1.89315 1.87436 1.93753 1.93159 1.91439 1.88732 1.90211 1.88991 1.92991 1.91568 1.93468 1.89169 1.89766 1.89327 1.93135 1.91484 1.93885 1.88068 1.89750 1.89937 0.10325 -2.38259 2.41558 -0.08216 -2.07726 1.12187 -0.79610 2.40303 -2.94722 0.14035 -0.21131 2.87626 -2.77611 1.33279 -0.71275 0.77263 -1.40165 2.83599 -0.01405 -3.09394 1.42224 -2.74100 -0.65985 -2.58097 -0.00048 0.00031 2.58079 1.01255 -1.09417 3.11186 -3.09951 1.07694 -1.00020 -1.00300 -3.10973 1.09631 1.12859 -3.05869 -0.97451 -1.01599 1.07993 -3.11908 -3.13308 -1.03716 1.04702 -1.08665 0.99950 3.09061 3.11250 -1.08453 1.00659 1.05219 3.13835 -1.05372 1.04529 -1.02762 -3.12844 -3.13561 1.07467 -1.02615 -1.08480 3.12547 1.02466 0.00002 -0.00003 0.00000 -0.00002 0.00009 0.00006 0.00010 0.00004 0.00000 0.00002 0.00001 0.00001 0.00002 0.00004 0.00009 -0.00006 0.00001 0.00009 -0.00004 0.00002 0.00006 0.00003 0.00008 0.00005 -0.00002 0.00001 0.00006 0.00005 0.00002 0.00003 0.00006 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00012 0.00002 0.00010 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00004 0.00003 0.00002 -0.00005 -0.00001 -0.00003 0.00001 0.00005 0.00004 -0.00001 -0.00001 -0.00006 0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00004 0.00000 0.00004 0.00000 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00019 0.00013 -0.00016 0.00010 0.00010 0.00009 0.00011 0.00007 0.00011 -0.00001 -0.00004 -0.00003 -0.00002 -0.00004 0.00009 -0.00005 0.00005 0.00004 -0.00005 -0.00002 0.00002 0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00005 -0.00006 -0.00019 -0.00029 -0.00013 -0.00005 -0.00025 -0.00010 -0.00030 0.00005 0.00036 -0.00012 -0.00031 -0.00008 -0.00012 0.00036 -0.00010 0.00017 -0.00003 0.00007 -0.00010 -0.00016 0.00004 0.00011 0.00003 -0.00007 -0.00001 0.00011 -0.00004 -0.00003 0.00004 -0.00011 -0.00002 -0.00001 0.00000 0.00012 0.00003 -0.00007 0.00001 0.00002 -0.00009 0.00006 0.00007 -0.00003 -0.00002 -0.00013 0.00012 0.00006 0.00001 -0.00003 -0.00001 -0.00004 0.00006 0.00001 0.00001 0.00020 0.00004 0.00008 0.00005 0.00168 0.00081 0.00160 0.00073 0.00022 0.00104 -0.00132 -0.00049 0.00109 0.00106 0.00116 0.00267 0.00264 0.00274 0.00027 -0.00066 0.00006 -0.00004 0.00007 -0.00026 0.00015 0.00005 0.00046 0.00016 0.00025 0.00023 0.00011 0.00020 0.00018 0.00025 0.00034 0.00033 0.00012 -0.00003 0.00008 0.00007 -0.00007 0.00003 -0.00011 -0.00026 -0.00015 -0.00003 0.00009 0.00000 0.00005 0.00016 0.00008 0.00004 0.00015 0.00007 0.00015 0.00010 0.00012 0.00004 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00020 0.00021 -0.00003 0.00019 0.00007 0.00000 0.00009 -0.00016 0.00007 0.00006 0.00007 0.00008 0.00020 0.00021 -0.00013 0.00007 0.00025 -0.00006 0.00006 0.00016 0.00008 0.00018 0.00011 -0.00004 0.00003 0.00017 0.00013 0.00005 0.00008 0.00016 0.00002 0.00005 0.00015 -0.00008 -0.00005 -0.00001 -0.00011 0.00003 0.00036 0.00023 -0.00033 0.00012 -0.00009 0.00015 0.00026 -0.00031 -0.00016 -0.00025 0.00041 -0.00001 0.00021 -0.00002 -0.00003 -0.00008 -0.00008 0.00022 0.00011 -0.00011 -0.00005 -0.00014 -0.00004 -0.00013 -0.00027 0.00000 0.00028 0.00011 0.00002 -0.00030 -0.00014 -0.00007 -0.00008 0.00031 0.00030 0.00006 -0.00003 -0.00028 0.00020 0.00015 -0.00009 -0.00011 -0.00005 0.00002 0.00012 0.00001 0.00002 -0.00044 0.00030 -0.00013 0.00039 -0.00003 -0.00007 -0.00003 -0.00006 0.00084 0.00086 0.00088 0.00089 0.00011 0.00001 0.00001 0.00008 -0.00002 -0.00002 0.00020 0.00018 -0.00258 -0.00244 -0.00248 -0.00020 -0.00011 0.00019 0.00029 -0.00128 -0.00137 -0.00122 -0.00104 -0.00113 -0.00098 -0.00121 -0.00130 -0.00115 0.00011 -0.00028 -0.00004 -0.00002 -0.00041 -0.00017 0.00015 -0.00024 0.00000 0.00047 0.00074 0.00043 0.00022 0.00049 0.00018 0.00037 0.00064 0.00033 -0.00024 -0.00029 -0.00029 0.00007 0.00002 0.00002 -0.00015 -0.00020 -0.00020 0.00016 -0.00006 0.00005 0.00008 0.00029 0.00015 0.00011 0.00016 -0.00005 0.00006 0.00002 0.00004 0.00006 0.00016 0.00030 -0.00018 0.00013 0.00029 -0.00011 0.00004 0.00018 0.00009 0.00023 0.00012 -0.00005 0.00002 0.00018 0.00015 0.00005 0.00008 0.00018 -0.00004 -0.00001 -0.00002 -0.00036 -0.00016 -0.00007 -0.00036 -0.00006 0.00006 0.00029 0.00003 0.00000 -0.00039 0.00007 0.00014 0.00005 -0.00026 -0.00008 0.00039 0.00006 0.00011 -0.00018 0.00001 0.00003 -0.00005 0.00015 0.00010 0.00000 -0.00009 -0.00017 0.00000 -0.00024 -0.00029 -0.00001 0.00028 0.00023 0.00005 -0.00037 -0.00012 -0.00005 -0.00017 0.00037 0.00037 0.00003 -0.00005 -0.00041 0.00032 0.00021 -0.00008 -0.00014 -0.00007 -0.00002 0.00018 0.00002 0.00003 -0.00024 0.00034 -0.00005 0.00044 0.00165 0.00074 0.00158 0.00067 0.00106 0.00190 -0.00044 0.00039 0.00120 0.00106 0.00117 0.00276 0.00262 0.00272 0.00048 -0.00047 -0.00252 -0.00247 -0.00240 -0.00047 0.00003 0.00024 0.00074 -0.00112 -0.00112 -0.00099 -0.00093 -0.00093 -0.00080 -0.00096 -0.00096 -0.00083 0.00022 -0.00031 0.00003 0.00005 -0.00048 -0.00014 0.00004 -0.00050 -0.00015 0.00044 0.00082 0.00043 0.00027 0.00065 0.00026 0.00041 0.00080 0.00040 -0.00009 -0.00018 -0.00017 0.00011 0.00001 0.00003 -0.00014 -0.00024 -0.00022 2.83155 2.84170 2.73077 2.64482 2.79472 1.93111 2.47544 2.80110 2.88275 2.07348 2.06865 2.06861 2.07455 2.91329 2.92662 2.08757 2.93140 2.91476 2.10477 2.08730 2.09473 2.08716 2.09200 2.09013 2.08494 2.08756 2.08912 2.09084 2.08766 2.08803 2.09052 2.11948 2.13097 2.12291 2.04111 2.04794 2.12966 2.05933 2.01685 2.03510 2.09920 2.01378 2.01501 2.06370 2.08725 2.04126 2.01819 1.97001 2.20320 2.10859 1.90406 1.95147 1.84429 1.95676 1.91971 1.88408 1.91485 1.88396 1.96500 1.94292 1.87095 1.88685 1.93760 1.93965 1.92535 1.89158 1.89338 1.87440 1.93716 1.93147 1.91433 1.88715 1.90248 1.89028 1.92994 1.91563 1.93427 1.89202 1.89787 1.89319 1.93121 1.91478 1.93884 1.88086 1.89752 1.89940 0.10302 -2.38225 2.41553 -0.08172 -2.07561 1.12261 -0.79452 2.40370 -2.94616 0.14225 -0.21175 2.87666 -2.77491 1.33386 -0.71158 0.77539 -1.39903 2.83871 -0.01358 -3.09441 1.41972 -2.74347 -0.66225 -2.58144 -0.00045 0.00055 2.58154 1.01143 -1.09530 3.11087 -3.10044 1.07602 -1.00100 -1.00396 -3.11069 1.09548 1.12881 -3.05900 -0.97447 -1.01594 1.07944 -3.11922 -3.13304 -1.03766 1.04687 -1.08622 1.00032 3.09104 3.11277 -1.08387 1.00684 1.05261 3.13915 -1.05332 1.04521 -1.02780 -3.12860 -3.13550 1.07468 -1.02612 -1.08494 3.12523 1.02443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000031 0.007670 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.917118e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 4 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 6 7 17 6 8 5 13 14 15 16 9 10 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4983 1.5038 1.445 1.3995 1.4788 1.0218 1.3099 1.4822 1.5255 1.0972 1.0947 1.0946 1.0978 1.5416 1.5485 1.1048 1.5512 1.5423 1.1139 1.1045 1.1084 1.1044 1.1069 1.106 1.1033 1.1047 1.1054 1.1063 1.1047 1.1049 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 5 6 6 7 6 1 1 5 5 13 1 1 4 4 15 1 1 2 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 1 1 2 2 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 7 17 17 8 13 14 13 14 14 15 16 15 16 16 2 3 3 9 10 18 10 18 18 11 12 19 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 121.4395 122.0959 121.635 116.9671 117.3475 122.0242 118.0117 115.5608 116.5994 120.2587 115.3797 115.451 118.264 119.587 116.9474 115.6311 112.8882 126.2387 120.7911 109.0911 111.8049 105.6805 112.1134 109.9895 107.9522 109.7041 107.9373 112.5864 111.3261 107.2072 108.1081 111.0301 111.15 110.3149 108.3634 108.4695 107.3927 111.0122 110.6721 109.6862 108.1356 108.9828 108.2841 110.5756 109.7605 110.849 108.3861 108.7279 108.4765 110.6581 109.7125 111.0881 107.755 108.7185 108.8257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 6 6 6 6 4 4 5 5 7 7 17 17 6 6 6 17 17 17 8 8 6 6 6 13 13 14 14 2 2 2 10 10 10 18 18 18 2 2 2 9 9 9 18 18 18 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 8 8 8 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 14 15 16 2 3 2 3 1 3 1 3 9 10 18 9 10 18 1 2 11 12 19 15 16 15 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 5.916 -136.5122 138.4023 -4.7076 -119.018 64.2784 -45.6132 137.6833 -168.8635 8.0416 -12.1073 164.7978 -159.0594 76.3635 -40.8376 44.2684 -80.3086 162.4902 -0.8051 -177.2696 81.4883 -157.0478 -37.8067 -147.8788 -0.0278 0.0176 147.8686 58.0149 -62.6916 178.2966 -177.5891 61.7044 -57.3074 -57.4678 -178.1743 62.8139 64.6632 -175.2499 -55.8351 -58.2117 61.8752 -178.71 -179.5121 -59.4252 59.9897 -62.2606 57.2672 177.0792 178.3334 -62.1388 57.6732 60.2863 179.8141 -60.3739 59.891 -58.8781 -179.2462 -179.657 61.5739 -58.7942 -62.1544 179.0765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:9,10,11,12,4,5,7,8,6,2,3,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.2/rA:31NNN2CCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1s2s3;s2;s3;s7;s7;s8;s8;s4;s4;s5;s5;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411670 0.000000 2.460570 2.376995 0.000000 1.493682 3.522004 3.260063 0.000000 1.493843 2.942700 3.719951 1.513772 0.000000 1.462119 1.431834 1.297628 2.559615 2.578905 0.000000 3.792769 1.500468 2.827106 4.898086 4.438203 2.516654 0.000000 3.001055 3.772018 1.480278 3.335660 4.300751 2.459416 4.299306 0.000000 4.842275 2.441755 4.270255 5.831694 5.091487 3.769599 1.534216 5.737612 0.000000 4.381668 2.516318 3.284066 5.708959 5.283825 3.192967 1.533275 4.622523 2.532199 0.000000 3.278418 4.486800 2.485954 3.786012 4.698292 3.153818 5.095358 1.536416 6.589336 5.036030 0.000000 4.470455 4.742694 2.417351 4.739451 5.714604 3.660645 4.850016 1.536369 6.258429 5.096420 2.533740 0.000000 2.258091 3.742549 3.240329 1.092390 2.265986 2.804755 4.964478 3.216840 5.861280 5.950297 4.039022 4.396509 0.000000 2.193547 4.486988 3.952213 1.094714 2.275422 3.408975 5.854922 3.681015 6.857442 6.516555 3.785898 5.097731 1.810154 0.000000 2.193408 3.693005 4.603604 2.273666 1.094215 3.434373 5.180464 5.132185 5.744810 5.862283 5.269245 6.609038 3.179686 2.626353 0.000000 2.258708 2.749597 4.002542 2.267152 1.093376 2.834788 4.153620 4.798691 4.520594 5.230503 5.443488 6.071743 2.604712 3.182611 1.811347 0.000000 2.522047 1.025375 3.181060 3.743520 2.804480 2.064209 2.115353 4.491814 2.683663 2.775288 4.954077 5.594724 4.194534 4.627884 3.278905 2.648152 0.000000 4.104377 2.128860 2.542431 5.001984 4.843042 2.683202 1.124517 3.896787 2.184453 2.179185 4.934195 4.149952 4.845858 5.960479 5.728825 4.558857 3.008787 0.000000 2.916544 4.099224 2.153587 2.720570 3.955265 2.753541 4.860650 1.122938 6.173632 5.432665 2.175188 2.172868 2.393022 2.985566 4.818157 4.461986 4.795650 4.455346 0.000000 4.877730 2.645828 4.505421 5.623092 4.872285 3.923233 2.184376 5.909337 1.097343 3.491422 6.914495 6.453559 5.524178 6.697553 5.584791 4.117271 2.958024 2.546148 6.158013 0.000000 5.035741 2.769500 4.879792 6.121015 5.158340 4.180401 2.199544 6.356025 1.094592 2.784331 7.027356 7.033704 6.317454 7.101736 5.621525 4.606622 2.586749 3.116316 6.794637 1.767697 0.000000 5.815050 3.406520 4.902729 6.804203 6.152514 4.626310 2.175941 6.336446 1.095524 2.816477 7.224012 6.630777 6.760440 7.829188 6.830468 5.582631 3.719157 2.500962 6.855975 1.768855 1.764829 0.000000 4.519601 2.802857 3.972060 5.941513 5.298861 3.601125 2.200003 5.287952 2.822653 1.093181 5.489436 5.952019 6.349398 6.698942 5.687846 5.280139 2.646154 3.112993 6.055150 3.817063 2.632415 3.218927 0.000000 5.433806 3.467781 4.070639 6.714886 6.325581 4.169884 2.181706 5.344285 2.792575 1.094720 5.810054 5.550412 6.868946 7.539901 6.932089 6.199857 3.776819 2.529919 6.209238 3.814026 3.117716 2.633431 1.765051 0.000000 4.106291 2.790667 2.737896 5.434737 5.256637 2.941764 2.177358 3.879642 3.489468 1.100130 4.116977 4.325902 5.701483 6.122119 5.846869 5.405979 3.149886 2.499581 4.811199 4.335402 3.807851 3.809100 1.771461 1.764289 0.000000 2.656119 4.294294 2.780772 3.218088 4.014227 2.978015 5.158103 2.189747 6.575453 5.130405 1.097241 3.496497 3.743629 3.088753 4.419437 4.891206 4.562745 5.207876 2.522363 6.875969 6.869905 7.332222 5.390929 6.035177 4.307697 0.000000 3.839021 4.612678 2.733229 4.635317 5.324168 3.473905 4.970096 2.186611 6.493456 4.593955 1.096504 2.807659 4.943518 4.721698 5.848338 6.020089 5.036837 4.861417 3.100351 6.981165 6.891531 7.028015 5.024961 5.269715 3.564159 1.762722 0.000000 4.147767 5.531751 3.439365 4.370096 5.472062 4.160558 6.139839 2.185803 7.634672 6.086160 1.093216 2.784308 4.537359 4.152510 6.005245 6.264984 6.012584 5.893373 2.526664 7.919874 8.105091 8.246814 6.559933 6.809580 5.134815 1.773111 1.767934 0.000000 4.778825 4.729925 2.663123 4.926639 5.848005 3.835732 4.719725 2.184854 5.980289 5.216453 3.493055 1.096200 4.378546 5.433908 6.837888 6.020643 5.681133 3.843973 2.518809 6.044805 6.866434 6.282156 6.161435 5.584476 4.631236 4.345644 3.812101 3.795778 0.000000 4.933677 4.870969 2.667639 5.471708 6.272998 3.956662 4.706964 2.186064 6.142767 4.661514 2.806412 1.097368 5.251246 5.866460 7.124000 6.615341 5.691259 4.027004 3.098642 6.505394 6.897447 6.390137 5.544567 4.968875 3.811499 3.816612 2.634912 3.153356 1.758063 0.000000 5.159676 5.744391 3.388364 5.230837 6.380843 4.563587 5.932976 2.184955 7.343607 6.139216 2.787676 1.092752 4.859616 5.395536 7.230835 6.825629 6.560818 5.238641 2.520386 7.509520 8.110059 7.720233 6.962037 6.586939 5.310369 3.797145 3.160031 2.591890 1.776449 1.773456 0.000000 1.0166416 0.6600538 0.4594030 -9.93541 -9.92540 -9.91630 -9.87621 -9.86863 -9.86302 -9.85977 -0.90957 -0.84516 -0.79444 -0.70270 -0.67454 -0.62633 -0.61209 -0.60057 -0.56898 -0.53634 -0.52643 -0.48874 -0.46863 -0.43966 -0.42815 -0.40121 -0.38632 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4.702579 5.110412 4.580640 5.011178 2.501749 6.810588 6.673154 7.129802 5.124632 5.677100 3.904912 0.000000 4.076067 4.536756 2.708941 4.892624 5.576481 3.541660 4.807227 2.188034 6.346674 4.390027 1.105421 2.815749 5.127953 5.061269 6.156431 6.172811 5.199625 4.611837 3.083908 6.855820 6.784221 6.814203 4.955127 4.972312 3.328086 1.792378 0.000000 4.247224 5.469122 3.445889 4.546281 5.615496 4.187921 6.068529 2.202651 7.582078 5.944566 1.106349 2.797039 4.743708 4.379267 6.148899 6.357295 6.066487 5.813166 2.507280 7.907079 8.024006 8.179445 6.474155 6.624446 4.949902 1.796982 1.794750 0.000000 4.605747 4.784057 2.701744 4.592581 5.598346 3.811435 4.983654 2.191151 6.207783 5.590331 3.517698 1.104714 3.956150 5.093602 6.599986 5.706859 5.717457 4.143365 2.521348 6.146691 7.064994 6.631768 6.531396 5.993870 5.033490 4.362975 3.824584 3.813947 0.000000 4.939350 4.895234 2.679156 5.365666 6.231152 3.987179 4.833960 2.179205 6.235203 4.929237 2.807968 1.104891 5.044512 5.790020 7.125584 6.481490 5.845193 4.077911 3.085056 6.482068 7.032687 6.522492 5.879261 5.208798 4.153625 3.821981 2.617183 3.153128 1.784828 0.000000 5.067079 5.761487 3.421789 5.037059 6.249664 4.562326 6.086400 2.197692 7.484714 6.350410 2.807084 1.106163 4.642574 5.187874 7.100179 6.642886 6.616276 5.401101 2.505777 7.580990 8.227580 7.936717 7.199588 6.804591 5.537024 3.814642 3.177021 2.594735 1.796750 1.798098 0.000000 1.0152550 0.6482437 0.4616611 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5815 LenP2D= 19445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.55D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -517.511893028143 -517.549591300558 -0.037698272416 -517.739439419481 -0.189848118923 -516.990960232517 0.748479186964 -517.748787096457 -0.757826863939 -517.834952757551 -0.086165661095 -517.835500870431 -0.000548112879 -517.835683915965 -0.000183045534 -517.835704969546 -0.000021053582 -517.835804076878 -0.000099107331 -517.835803868624 0.000000208253 -517.835804350405 -0.000000481781 -517.835804409025 -0.000000058621 -517.835804442405 -0.000000033379 -517.835804443849 -0.000000001444 -517.835804443880 -0.000000000031 -517.835804443905 -0.000000000025 -517.835804444 17 5.153588982947e+02 -2.697886769882e+03 9.176435192830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51860366e-01 7.45448898e-01 4.97495705e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004778017 -0.015894894 0.004397581 -0.017851678 -0.009575458 -0.003145021 0.001450889 -0.004462302 0.004776663 -0.011526600 0.007719011 -0.000836581 0.007568191 0.008253661 -0.003463420 0.010189520 0.009297766 -0.003736626 -0.000237735 0.005065793 0.009157682 0.004426869 0.000880777 0.003528415 0.000063655 -0.001499249 0.006749640 -0.011025421 -0.004274407 -0.000314537 0.000727719 0.004243731 -0.004489980 0.000621481 0.000374501 0.001926918 0.005562089 -0.004061498 0.003300071 0.000700695 0.001871885 -0.002479212 -0.003640976 0.001622949 -0.001622822 -0.000996635 -0.005516152 0.004765431 0.002428093 0.004305617 0.000695502 0.004275438 0.007838316 -0.010511755 -0.000327822 -0.004002998 -0.003764966 -0.000751606 0.002999641 0.003943306 0.003253201 0.002903757 -0.007710552 0.002054533 -0.006239216 0.000529438 0.006312305 0.005208074 -0.005377025 0.003433315 -0.006612638 0.002043666 -0.003000460 0.001011963 0.000510700 0.002327875 0.004421772 -0.001138732 0.002145064 -0.006251779 -0.001188288 -0.008404696 0.000500703 0.002018932 0.002619375 0.001092001 0.005091863 0.001892457 -0.002374022 -0.005010396 -0.009067150 0.001152693 0.001354105 0.017851678 0.005355342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -517.841899653306 -517.841939497558 -0.000039844253 -517.841966763315 -0.000027265756 -517.841964862347 0.000001900968 -517.841967196723 -0.000002334376 -517.841967259450 -0.000000062728 -517.841967269187 -0.000000009737 -517.841967272201 -0.000000003014 -517.841967272283 -0.000000000082 -517.841967272273 0.000000000010 -517.841967272 10 5.151870867241e+02 -2.695276351732e+03 9.164347545214e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 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 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 -14.017654 -13.999952 -13.947312 -9.978528 -9.941394 -9.940598 -9.925725 -9.911613 -9.883751 -9.870271 -9.864041 -9.861782 -0.911237 -0.846400 -0.791084 -0.702742 -0.670422 -0.630151 -0.610294 -0.595274 -0.569694 -0.536055 -0.529936 -0.487424 -0.471273 -0.445871 -0.427274 -0.404295 -0.387397 -0.370328 -0.364119 -0.348653 -0.345568 -0.337277 -0.334338 -0.322656 -0.317909 -0.312785 -0.308729 -0.300303 -0.288739 -0.286590 -0.281930 -0.271876 -0.199779 -0.179390 -0.165515 0.008653 0.041188 0.064136 0.067464 0.091198 0.096532 0.109500 0.121506 0.122953 0.130525 0.131370 0.141063 0.146101 0.152851 0.161186 0.164955 0.172755 0.175286 0.179537 0.190807 0.192966 0.196153 0.204376 0.212913 0.214417 0.218178 0.223906 0.234494 0.239943 0.252287 0.255614 0.267379 0.275647 0.281857 0.290831 0.299324 0.306088 0.310178 0.313727 0.330854 0.337221 0.344148 0.347088 0.357740 0.362202 0.371057 0.380396 0.389641 0.405098 0.416078 0.434877 0.454088 0.458759 0.468387 0.478178 0.503763 0.528988 0.556036 0.570946 0.609988 0.648353 0.662926 0.706132 0.737696 0.778356 0.801603 0.822553 0.835719 0.858293 0.880304 0.894318 0.930438 0.933551 0.958643 0.976873 0.995015 1.008853 1.045097 1.053700 1.068885 1.076834 1.085334 1.107209 1.114314 1.125133 1.137624 1.145333 1.153360 1.169845 1.179082 1.229580 1.238963 1.276567 1.283788 1.286368 1.371443 1.435096 1.514565 1.578654 22.425266 22.480269 22.522733 22.548271 22.579448 22.643127 22.648669 22.661866 22.669820 31.484119 31.564604 31.607437 22.046915 22.045940 22.046460 15.958797 15.957468 15.957232 15.960734 15.960575 15.956622 15.956722 15.956840 15.956582 1.767509 1.849890 1.854171 1.481763 1.539946 1.744455 1.356279 1.353853 1.390400 1.575904 1.382604 1.336837 1.423867 1.041674 1.171556 1.246334 1.044821 1.064999 1.097843 1.092227 1.079669 1.301184 1.013268 1.410562 1.037927 1.266027 1.260030 1.331135 1.347341 1.166042 1.220923 1.245120 1.770310 1.810116 1.756070 1.929068 1.377289 1.602209 1.540453 1.138347 1.169973 1.130937 1.091018 1.101277 1.127081 1.116206 1.155988 1.347593 1.396102 0.908330 1.510747 0.998978 0.882622 1.180736 1.199546 1.224495 0.983077 0.981605 1.093602 1.128069 1.167812 1.305287 1.316912 1.450593 1.492663 1.710550 1.571938 1.391022 1.411470 1.614546 1.551885 1.589614 1.545583 1.817010 1.401521 1.688423 1.341113 1.507672 1.808037 1.412444 2.306027 1.535838 2.408346 1.607854 2.350657 1.958679 2.737465 2.824132 2.283862 2.250288 2.359121 1.762077 2.917783 2.082761 2.339138 2.065628 2.333271 2.198120 2.137461 2.372681 2.408831 2.364102 2.625341 2.925853 2.851741 2.866052 2.855993 2.831471 3.136873 3.040709 2.909411 2.674956 2.651680 2.733837 2.674656 2.591932 2.629113 2.596390 2.610377 2.657371 2.637057 2.633291 2.604715 2.675463 2.673622 2.723938 2.804439 2.812461 2.812680 2.642457 2.926766 3.718819 4.016546 4.092692 57.399641 57.409453 57.413213 57.413135 57.379087 57.392014 57.384131 57.392109 57.376248 80.071743 80.071112 80.070394 5.151870867241D+02 PT1262.600S 2018-03-28T13:19:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.165237 -0.370232 -0.087373 -0.413191 -0.442243 0.143507 -0.038799 -0.081477 -0.715595 -0.705610 -0.715297 -0.704186 0.241181 0.237623 0.232346 0.248976 0.270647 0.240408 0.184582 0.235119 0.200418 0.216818 0.196350 0.212456 0.262094 0.251255 0.220367 0.206402 0.223208 0.219962 0.195519 0.00000 -9.94060 -9.92573 -9.91161 -9.88375 -9.87027 -9.86404 -9.86178 -0.91124 -0.84640 -0.79108 -0.70274 -0.67042 -0.63015 -0.61029 -0.59527 -0.56969 -0.53606 -0.52994 -0.48742 -0.47127 -0.44587 -0.42727 -0.40429 -0.38740 -0.37033 -0.36412 -0.34865 -0.34557 -0.33728 -0.33434 -0.32266 -0.31791 -0.31278 -0.30873 -0.30030 -0.28874 -0.28659 -0.28193 -0.27188 -0.19978 -0.17939 -0.16551 0.00865 0.04119 0.06414 0.06746 0.09120 0.09653 0.10950 0.12151 0.12295 0.13053 0.13137 0.14106 0.14610 0.15285 0.16119 0.16496 0.17276 0.17529 0.17954 0.19081 0.19297 0.19615 0.20438 0.21291 0.21442 0.21818 0.22391 0.23449 0.23994 0.25229 0.25561 0.26738 0.27565 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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 H 1S 2S 14 H 1S 2S 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 30 H 1S 2S 31 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 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 H 1S|2S|14 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S 1.15963 0.83048 0.85763 0.81021 0.97393 0.87405 1.10844 0.19685 -0.02082 0.37014 1.15915 0.83115 0.81906 0.74139 0.95798 0.97963 1.17250 0.12125 0.16769 0.44309 1.15964 0.83048 0.86563 0.75770 0.91492 1.07837 0.95718 -0.03584 0.27239 0.31175 1.17431 0.81429 0.74944 0.61450 0.88507 0.85140 0.90043 0.10588 0.15211 0.16532 1.17430 0.81433 0.74691 0.61955 0.88014 0.84013 0.92231 0.11624 0.14021 0.20152 1.17444 0.81439 0.78148 0.24203 0.86939 0.84704 0.81591 -0.04196 0.12765 0.20483 1.17438 0.81421 0.73651 0.52754 0.88667 0.77563 0.91787 0.02940 0.05212 0.11681 1.17439 0.81417 0.73481 0.56110 0.78507 0.91455 0.87903 0.03500 0.12555 0.07057 1.17425 0.81430 0.72454 0.69790 0.86905 0.92156 0.91568 0.13479 0.24344 0.21491 1.17426 0.81432 0.72626 0.68173 0.93442 0.89745 0.87236 0.24361 0.18487 0.15080 1.17428 0.81431 0.72799 0.67963 0.90629 0.92479 0.86767 0.20942 0.24242 0.14607 1.17428 0.81427 0.72837 0.67821 0.90395 0.89509 0.90007 0.20220 0.19002 0.20212 0.51237 0.24494 0.51436 0.24182 0.51403 0.24655 0.51125 0.24677 0.49807 0.21350 0.51237 0.24260 0.52066 0.28695 0.51010 0.26085 0.51024 0.29391 0.50981 0.27206 0.51019 0.29952 0.51040 0.28467 0.50800 0.23606 0.51052 0.25048 0.50900 0.27573 0.51082 0.28968 0.51120 0.27232 0.50927 0.27352 0.51124 0.29757 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.160554 -0.392898 -0.112225 -0.412755 -0.455632 0.164800 -0.031146 -0.094247 -0.710421 -0.680076 -0.692874 -0.688587 0.242685 0.243827 0.239424 0.241981 0.288426 0.245035 0.192388 0.229053 0.195854 0.218134 0.190293 0.204927 0.255940 0.238998 0.215271 0.199502 0.216480 0.217207 0.191188 0.00000 6.33786729e-01 9.36572985e-01 1.47489985e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6109 2.3805 0.3749 2.8987 -70.1580 -70.3702 -77.6570 -0.9545 -1.8384 1.4767 2.5704 2.3582 -4.9286 -0.9545 -1.8384 1.4767 -8.9168 18.5436 20.4957 1.3436 6.6074 2.2130 -1.5856 3.0455 4.0212 -5.0192 -1989.3520 -1225.7194 -380.9143 97.0616 42.4229 88.8185 -48.8460 50.6268 -26.9853 -525.2262 -401.9501 -283.0774 -13.6315 20.7042 37.4647 0 -517.8419673 6.841E-9 4.632E-5 1.9110191,1.7532482,-3.6642673,-0.7096459,-1.3668314,1.0978688 C01 [X(C9H19N3)] 0.6337867 0.936573 0.14749 @ 0.000060972 -0.000012844 0.000023929 -0.000062662 0.000092054 0.000069675 -0.000050670 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0.000004184 -0.000024281 -0.000023561 -0.000064495 0.000007481 -0.000002383 150.1164 AuxInfo=1/0/N:9,10,11,12,4,5,7,8,6,2,3,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.2/rA:31NNN2CCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1s2s3;s2;s3;s7;s7;s8;s8;s4;s4;s5;s5;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000285840 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:9,10,11,12,4,5,7,8,6,2,3,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.2/rA:31NNN2CCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1s2s3;s2;s3;s7;s7;s8;s8;s4;s4;s5;s5;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2090.inp" -scrdir="/scratch/" chk=000285840-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 000285840 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000161 0.000059 0.060098 0.018156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.352056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.8125527949 158 364 158 47 47 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:9,10,11,12,4,5,7,8,6,2,3,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.2/rA:31NNN2CCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1s2s3;s2;s3;s7;s7;s8;s8;s4;s4;s5;s5;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370652 0.000000 2.458015 2.356144 0.000000 1.498307 3.545900 3.253216 0.000000 1.503798 2.960160 3.720268 1.525510 0.000000 1.445037 1.399539 1.309887 2.567428 2.580461 0.000000 3.760128 1.478749 2.853724 4.916938 4.428026 2.513247 0.000000 2.951550 3.735204 1.482191 3.290457 4.265751 2.443719 4.328789 0.000000 4.807609 2.460548 4.286241 5.848565 5.070853 3.763864 1.541565 5.767152 0.000000 4.394813 2.507157 3.354031 5.753003 5.323032 3.232989 1.548541 4.655728 2.563526 0.000000 3.424522 4.411836 2.480594 4.005679 4.879194 3.189778 4.988118 1.551162 6.503494 4.863022 0.000000 4.392797 4.765864 2.446122 4.556506 5.595332 3.663232 5.007677 1.542271 6.391041 5.338997 2.554361 0.000000 2.234494 3.751474 3.193992 1.097208 2.242752 2.782212 4.967967 3.184778 5.857748 5.976476 4.255831 4.155169 0.000000 2.204219 4.490943 3.960226 1.094672 2.282206 3.418189 5.863274 3.643393 6.862835 6.544942 4.061327 4.919862 1.852506 0.000000 2.207815 3.693482 4.613551 2.274733 1.094640 3.435681 5.154294 5.091614 5.706456 5.889849 5.459361 6.505400 3.160709 2.617600 0.000000 2.242759 2.794699 3.947983 2.247245 1.097773 2.804691 4.143981 4.722600 4.510329 5.280822 5.559739 5.887790 2.514267 3.169753 1.855523 0.000000 2.472065 1.021817 3.239103 3.667425 2.683365 2.073603 2.149206 4.504779 2.658280 2.969662 5.023931 5.668990 4.069834 4.557631 3.170620 2.505682 0.000000 4.036479 2.071315 2.516560 4.993599 4.798374 2.634507 1.104788 3.922204 2.182059 2.161749 4.799729 4.296839 4.827226 5.950745 5.671669 4.491876 2.973954 0.000000 2.718766 4.070175 2.169268 2.551915 3.807918 2.696326 4.932600 1.113850 6.260303 5.458036 2.160789 2.164975 2.372264 2.763344 4.619472 4.336592 4.710436 4.585880 0.000000 4.866361 2.711736 4.494863 5.664616 4.882987 3.922373 2.195104 5.928987 1.104535 3.525809 6.869770 6.499404 5.532428 6.732667 5.587624 4.129067 2.896864 2.520236 6.270691 0.000000 4.955936 2.752675 4.888290 6.080249 5.077884 4.146372 2.199536 6.352767 1.108391 2.844905 6.926437 7.157850 6.260004 7.042730 5.516990 4.558150 2.536676 3.109726 6.794646 1.794413 0.000000 5.791945 3.423529 4.937768 6.846545 6.148843 4.634649 2.185946 6.398461 1.104427 2.795618 7.110953 6.832511 6.795162 7.858436 6.800461 5.591088 3.711748 2.543687 7.004103 1.792392 1.783291 0.000000 4.585300 2.821725 4.093457 6.028600 5.380146 3.688603 2.202834 5.358768 2.816385 1.106914 5.389767 6.226053 6.414574 6.768656 5.756576 5.382201 2.900739 3.093525 6.073774 3.842680 2.647627 3.129567 0.000000 5.440053 3.461041 4.106595 6.747974 6.361122 4.192475 2.197816 5.360008 2.839707 1.105986 5.588022 5.790045 6.876006 7.561128 6.964696 6.240397 3.963140 2.503014 6.247935 3.837468 3.235542 2.621608 1.791812 0.000000 4.083875 2.731423 2.806992 5.437118 5.256514 2.954345 2.183218 3.897143 3.512554 1.103332 3.894133 4.600205 5.695871 6.109826 5.834000 5.410617 3.313789 2.490498 4.790069 4.356300 3.839854 3.810506 1.799204 1.790591 0.000000 2.873519 4.173016 2.760924 3.597512 4.298032 3.002012 4.964248 2.197921 6.417793 4.810480 1.104683 3.515025 4.122735 3.555433 4.702579 5.110412 4.580640 5.011178 2.501749 6.810588 6.673154 7.129801 5.124631 5.677100 3.904911 0.000000 4.076067 4.536756 2.708942 4.892624 5.576481 3.541660 4.807227 2.188034 6.346674 4.390027 1.105420 2.815748 5.127952 5.061270 6.156431 6.172811 5.199626 4.611837 3.083907 6.855820 6.784221 6.814202 4.955127 4.972312 3.328086 1.792377 0.000000 4.247223 5.469122 3.445889 4.546280 5.615496 4.187921 6.068529 2.202651 7.582078 5.944567 1.106349 2.797039 4.743708 4.379267 6.148899 6.357294 6.066487 5.813166 2.507279 7.907078 8.024006 8.179446 6.474155 6.624447 4.949902 1.796982 1.794750 0.000000 4.605748 4.784057 2.701743 4.592581 5.598346 3.811435 4.983654 2.191151 6.207784 5.590331 3.517698 1.104714 3.956150 5.093603 6.599985 5.706859 5.717457 4.143365 2.521348 6.146691 7.064994 6.631769 6.531396 5.993870 5.033489 4.362975 3.824583 3.813947 0.000000 4.939351 4.895234 2.679156 5.365666 6.231152 3.987180 4.833961 2.179205 6.235203 4.929238 2.807969 1.104891 5.044512 5.790020 7.125584 6.481490 5.845193 4.077911 3.085055 6.482067 7.032687 6.522492 5.879261 5.208798 4.153625 3.821982 2.617183 3.153128 1.784827 0.000000 5.067079 5.761487 3.421790 5.037059 6.249665 4.562326 6.086400 2.197692 7.484714 6.350410 2.807084 1.106163 4.642574 5.187875 7.100179 6.642887 6.616276 5.401102 2.505776 7.580990 8.227580 7.936718 7.199588 6.804591 5.537024 3.814642 3.177021 2.594734 1.796750 1.798098 0.000000 C9H19N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:9,10,11,12,4,5,7,8,6,2,3,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.2/rA:31NNN2CCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1s2s3;s2;s3;s7;s7;s8;s8;s4;s4;s5;s5;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0152552 0.6482436 0.4616611 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= 6105 NPrTT= 30199 LenC2= 5815 LenP2D= 19445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.55D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -517.526053570951 -517.636617118511 -0.110563547560 -517.732652818644 -0.096035700134 -517.096845601496 0.635807217148 -517.775129392499 -0.678283791003 -517.839482499512 -0.064353107013 -517.841455983823 -0.001973484310 -517.841778217815 -0.000322233992 -517.841800462835 -0.000022245020 -517.841955254242 -0.000154791407 -517.841954517901 0.000000736341 -517.841955613930 -0.000001096029 -517.841955632734 -0.000000018804 -517.841955662945 -0.000000030211 -517.841955664571 -0.000000001626 -517.841955664609 -0.000000000037 -517.841955664607 0.000000000002 -517.841955665 17 5.151871600975e+02 -2.695276495918e+03 9.164348273609e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 402653184 MDV= 323661876 LenX= 323661876 LenY= 323636471 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914404. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 1.50D+02 5.80D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 2.87D+01 1.05D+00. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 6.12D-02 3.06D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 1.83D-05 3.89D-04. 40 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 7.02D-10 2.11D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 2.39D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.010 -5.007 130.533 -1.095 2.552 94.631 214.692 -18.013 215.660 -6.700 12.342 152.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1304.100S 2018-03-28T13:25:01.000+02:00 -14.01765 -13.99995 -13.94731 -9.97853 -9.94139 -9.94060 -9.92572 -9.91161 -9.88375 -9.87026 -9.86404 -9.86178 -0.91124 -0.84640 -0.79108 -0.70274 -0.67042 -0.63015 -0.61029 -0.59528 -0.56969 -0.53606 -0.52994 -0.48742 -0.47127 -0.44587 -0.42727 -0.40429 -0.38739 -0.37033 -0.36412 -0.34865 -0.34557 -0.33727 -0.33433 -0.32266 -0.31791 -0.31278 -0.30873 -0.30030 -0.28874 -0.28659 -0.28193 -0.27188 -0.19978 -0.17938 -0.16552 0.00865 0.04118 0.06413 0.06747 0.09120 0.09654 0.10950 0.12150 0.12296 0.13053 0.13137 0.14106 0.14610 0.15285 0.16119 0.16496 0.17275 0.17526 0.17954 0.19081 0.19296 0.19616 0.20437 0.21292 0.21442 0.21817 0.22392 0.23449 0.23995 0.25229 0.25562 0.26739 0.27564 0.28185 0.29084 0.29932 0.30609 0.31018 0.31373 0.33086 0.33721 0.34416 0.34711 0.35774 0.36221 0.37107 0.38041 0.38964 0.40509 0.41608 0.43489 0.45409 0.45876 0.46839 0.47820 0.50376 0.52899 0.55603 0.57097 0.61000 0.64837 0.66291 0.70614 0.73769 0.77838 0.80159 0.82256 0.83574 0.85831 0.88032 0.89432 0.93045 0.93355 0.95865 0.97687 0.99502 1.00885 1.04510 1.05370 1.06888 1.07684 1.08534 1.10721 1.11431 1.12513 1.13763 1.14534 1.15336 1.16985 1.17909 1.22959 1.23896 1.27657 1.28379 1.28637 1.37144 1.43509 1.51458 1.57866 22.42527 22.48027 22.52273 22.54827 22.57945 22.64313 22.64867 22.66187 22.66982 31.48412 31.56461 31.60744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.160573 -0.392993 -0.112148 -0.412779 -0.455608 0.164853 -0.031252 -0.094209 -0.710381 -0.679845 -0.692989 -0.688649 0.242690 0.243835 0.239421 0.241971 0.288440 0.245024 0.192396 0.229045 0.195857 0.218125 0.190239 0.204881 0.255906 0.239016 0.215305 0.199524 0.216478 0.217214 0.191207 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.160573 -0.104553 -0.112148 0.073746 0.025785 0.164853 0.213772 0.098187 -0.067354 -0.028819 -0.039144 -0.063751 0.00000 -3.51919644e-01 1.07580112e+00 -1.39410361e-01 1.42009768e+02 -5.00671706e+00 1.30533357e+02 -1.09487476e+00 2.55200053e+00 9.46309938e+01 -13.5942 -8.9617 -0.0005 -0.0004 0.0005 8.3928 28.3510 47.2287 68.4262 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4945 47.1646 68.4008 96.1573 111.3831 135.7189 152.2264 208.0431 213.4509 219.3049 238.7135 250.2233 275.9686 306.8341 325.4606 393.6442 403.2966 425.9008 450.2751 457.4103 490.5405 594.2172 673.4361 708.2663 808.4271 825.5957 853.0938 866.6669 892.9245 913.4099 915.8161 936.8044 941.7590 962.5847 995.1116 1015.0431 1077.1514 1094.8521 1109.8461 1120.5031 1132.1630 1140.1578 1146.3738 1160.6962 1170.2969 1185.4777 1226.2622 1283.7021 1300.1061 1313.3370 1338.5003 1346.7589 1365.7638 1370.4254 1385.4881 1388.6940 1454.0830 1455.6622 1457.3023 1462.6171 1466.4284 1467.5631 1468.5912 1474.8819 1485.1694 1486.5508 1488.3515 1621.9202 2917.3356 2969.7933 2973.9980 2974.6297 2979.7298 3029.6992 3061.8761 3065.4465 3072.0962 3073.8934 3075.2057 3080.0646 3081.4811 3086.8517 3088.5381 3092.7511 3170.0886 3186.9155 3545.3263 2.6105 2.6423 3.4955 3.0140 2.7407 3.3924 3.1493 1.0291 1.0687 2.9846 1.1254 1.3340 2.0409 2.2100 2.4462 3.2117 2.4177 1.2873 3.1677 2.8047 2.7322 4.2497 7.8036 3.6907 1.8597 1.4208 3.7597 3.3094 2.6897 1.2007 1.2536 1.3894 1.4515 1.6372 1.2666 2.2692 1.2426 1.3281 1.6906 1.7900 2.1607 2.1094 1.4566 2.0278 1.9829 2.6063 2.4856 1.9913 1.3673 2.0796 1.3915 1.3165 1.2169 1.2179 1.2246 1.2344 1.1861 1.1007 1.0830 1.1329 1.0470 1.0603 1.0495 1.1419 1.1423 1.1387 1.0514 9.1810 1.0810 1.0376 1.0344 1.0366 1.0351 1.0851 1.0979 1.0483 1.0968 1.0644 1.0960 1.0993 1.1006 1.0996 1.1000 1.0996 1.1176 1.1176 1.0762 0.0012 0.0035 0.0096 0.0164 0.0200 0.0368 0.0430 0.0262 0.0287 0.0846 0.0378 0.0492 0.0916 0.1226 0.1527 0.2932 0.2317 0.1376 0.3784 0.3457 0.3874 0.8841 2.0851 1.0908 0.7161 0.5706 1.6121 1.4645 1.2635 0.5902 0.6195 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