Gaussian 09 GINC-KIMIK2133 CBGUSER 000035143 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.0843 0 1 AuxInfo=1/0/N:5,6,8,9,4,7,3,1,2/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.2,8.2,9.2/rA:18N2N2N2CCCC3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s2s4;s1s3;s2s3;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13732.inp" -scrdir="/scratch/" chk=000035143.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 8 9 7 8 7 9 8 9 5 6 7 10 11 12 13 14 15 16 17 18 1.3313 1.3429 1.331 1.3427 1.3428 1.3428 1.5306 1.5307 1.5174 1.0984 1.0958 1.0953 1.0956 1.0957 1.0953 1.0958 1.0828 1.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 5 5 6 6 7 4 4 4 11 11 12 4 4 4 14 14 15 1 1 2 1 1 3 2 2 3 1 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 8 9 9 6 7 10 7 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 4 4 3 17 17 3 18 18 112.3469 112.3663 113.3712 110.8685 111.5742 107.2971 111.5766 107.2946 107.9957 111.6846 110.6922 110.8721 107.849 107.6766 107.9112 110.8654 110.698 111.689 107.9066 107.6729 107.8536 128.6592 115.6669 115.6739 126.63 116.683 116.687 126.6264 116.6835 116.6901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 9 9 7 7 9 9 8 8 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 6 6 10 10 1 1 1 1 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 4 4 4 4 4 4 7 7 8 8 7 7 9 9 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 2 4 3 17 1 4 3 18 1 17 2 18 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 0.0095 179.9817 -0.002 179.9945 -0.0211 -179.9934 0.0278 179.9971 0.0078 -179.9887 -0.0221 -179.9914 61.1331 -59.0517 -178.7782 -63.8933 175.9219 56.1954 178.0017 57.8169 -61.9097 178.7739 59.0537 -61.1438 -56.201 -175.9213 63.8812 61.9039 -57.8164 -178.0139 -117.6876 62.2883 117.6813 -62.3428 -0.0024 179.9736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2564 LenP2D= 9483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.69D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00361 0.00536 0.01475 0.02447 0.02448 0.02450 0.02484 0.02581 0.04044 0.04827 0.05530 0.05553 0.05673 0.05681 0.05885 0.14769 0.16000 0.16000 0.16000 0.16000 0.16016 0.16091 0.16282 0.16647 0.17756 0.23112 0.23230 0.25013 0.27362 0.29143 0.29364 0.32697 0.33912 0.34154 0.34157 0.34170 0.34207 0.34283 0.34455 0.35654 0.36006 0.50478 0.51859 0.53335 0.56783 0.58925 0.59241 RFO step: Lambda=-1.34124156D-06. 1 2 3 0.00105366 0.00000102 0.00000000 0.00000094 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.60171 2.58222 2.60361 2.57463 2.58376 2.58739 2.93255 2.93255 2.86186 2.08782 2.08628 2.08802 2.08828 2.08828 2.08802 2.08628 2.06819 2.06825 2.01376 2.01779 1.98637 1.93826 1.92361 1.90965 1.92358 1.90964 1.85728 1.92422 1.91740 1.94553 1.89654 1.89263 1.88640 1.94553 1.91740 1.92422 1.88639 1.89263 1.89654 2.15410 2.06929 2.05979 2.19822 2.04377 2.04120 2.19612 2.04630 2.04076 0.00006 -3.14158 -0.00008 -3.14157 0.00003 -3.14151 -0.00012 -3.14142 0.00000 3.14149 0.00011 3.14140 1.08148 -1.00820 -3.09877 -1.05534 3.13816 1.04759 -3.09186 1.10165 -0.98892 3.09881 1.00825 -1.08142 -1.04753 -3.13810 1.05541 0.98896 -1.10161 3.09190 -2.06900 1.07254 2.06874 -1.07289 -0.00011 3.14143 -0.00018 -0.00002 0.00007 -0.00036 0.00011 0.00044 0.00023 0.00023 -0.00006 -0.00004 0.00001 -0.00013 -0.00005 -0.00005 -0.00013 0.00001 0.00006 0.00007 0.00016 0.00019 0.00007 -0.00005 0.00001 0.00004 0.00001 0.00004 -0.00004 0.00004 -0.00006 -0.00005 -0.00001 0.00003 0.00005 -0.00005 -0.00006 0.00004 0.00005 0.00003 -0.00001 -0.00007 0.00006 0.00001 -0.00017 0.00013 0.00004 -0.00018 0.00020 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00004 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00010 -0.00008 0.00016 -0.00016 0.00002 0.00009 0.00009 0.00009 0.00003 -0.00005 -0.00005 -0.00001 -0.00005 -0.00005 -0.00001 -0.00005 0.00000 0.00000 -0.00002 -0.00004 -0.00016 -0.00013 0.00003 0.00004 0.00003 0.00004 0.00001 -0.00026 0.00003 -0.00006 0.00010 0.00015 0.00005 -0.00006 0.00003 -0.00026 0.00005 0.00015 0.00009 -0.00006 -0.00003 0.00009 0.00013 -0.00005 -0.00008 0.00015 -0.00003 -0.00012 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00099 0.00102 0.00097 0.00103 0.00106 0.00101 0.00099 0.00101 0.00096 -0.00097 -0.00101 -0.00099 -0.00101 -0.00105 -0.00103 -0.00096 -0.00100 -0.00098 -0.00006 -0.00007 0.00007 0.00007 0.00000 0.00000 -0.00035 -0.00008 0.00009 -0.00071 0.00022 0.00084 0.00079 0.00079 -0.00035 -0.00011 0.00004 -0.00040 -0.00016 -0.00016 -0.00040 0.00004 0.00015 0.00017 0.00050 0.00059 0.00047 -0.00032 -0.00030 0.00076 -0.00029 0.00076 -0.00059 0.00031 -0.00057 -0.00025 -0.00018 0.00050 0.00021 -0.00025 -0.00057 0.00031 0.00020 0.00050 -0.00018 -0.00028 0.00023 0.00005 -0.00061 0.00057 0.00005 -0.00066 0.00104 -0.00038 -0.00018 0.00001 0.00019 -0.00006 -0.00006 -0.00024 0.00032 -0.00045 0.00003 0.00028 -0.00030 0.00046 -0.00002 0.00037 0.00065 0.00079 0.00117 0.00146 0.00123 0.00162 0.00190 -0.00063 -0.00035 0.00003 -0.00144 -0.00116 -0.00078 -0.00188 -0.00160 -0.00121 -0.00045 -0.00027 0.00037 0.00055 -0.00004 0.00014 -0.00025 -0.00016 0.00024 -0.00087 0.00024 0.00093 0.00087 0.00088 -0.00032 -0.00016 -0.00001 -0.00041 -0.00021 -0.00021 -0.00041 -0.00001 0.00016 0.00018 0.00048 0.00056 0.00030 -0.00046 -0.00028 0.00080 -0.00027 0.00080 -0.00058 0.00005 -0.00054 -0.00032 -0.00008 0.00065 0.00026 -0.00032 -0.00053 0.00005 0.00026 0.00065 -0.00008 -0.00035 0.00020 0.00015 -0.00049 0.00051 -0.00003 -0.00051 0.00101 -0.00050 -0.00017 0.00001 0.00019 -0.00006 -0.00006 -0.00024 0.00031 -0.00044 0.00003 0.00027 -0.00029 0.00045 0.00098 0.00139 0.00162 0.00182 0.00223 0.00247 0.00222 0.00263 0.00286 -0.00160 -0.00137 -0.00096 -0.00245 -0.00222 -0.00181 -0.00284 -0.00261 -0.00220 -0.00051 -0.00034 0.00044 0.00061 -0.00004 0.00013 2.60146 2.58206 2.60385 2.57377 2.58400 2.58832 2.93342 2.93343 2.86154 2.08766 2.08627 2.08761 2.08807 2.08807 2.08761 2.08627 2.06835 2.06843 2.01425 2.01835 1.98668 1.93781 1.92334 1.91045 1.92331 1.91044 1.85670 1.92427 1.91686 1.94522 1.89646 1.89328 1.88665 1.94521 1.91687 1.92427 1.88665 1.89328 1.89645 2.15376 2.06949 2.05994 2.19773 2.04428 2.04117 2.19561 2.04732 2.04026 -0.00011 -3.14157 0.00011 3.14156 -0.00002 3.14144 0.00019 3.14133 0.00003 -3.14142 -0.00019 -3.14133 1.08245 -1.00682 -3.09715 -1.05352 3.14040 1.05006 -3.08964 1.10427 -0.98606 3.09721 1.00688 -1.08238 -1.04998 -3.14032 1.05361 0.98612 -1.10422 3.08971 -2.06951 1.07221 2.06918 -1.07228 -0.00015 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000445 0.000096 0.003298 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.398020e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 8 9 7 8 7 9 8 9 5 6 7 10 11 12 13 14 15 16 17 18 1.3768 1.3665 1.3778 1.3624 1.3673 1.3692 1.5518 1.5518 1.5144 1.1048 1.104 1.1049 1.1051 1.1051 1.1049 1.104 1.0944 1.0945 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 8 5 5 5 6 6 7 4 4 4 11 11 12 4 4 4 14 14 15 1 1 2 1 1 3 2 2 3 1 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 8 9 9 6 7 10 7 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 4 4 3 17 17 3 18 18 115.38 115.6108 113.8108 111.0543 110.215 109.4149 110.213 109.4143 106.4144 110.2494 109.8592 111.4707 108.6638 108.4395 108.0825 111.4707 109.8591 110.2494 108.0824 108.44 108.6635 123.4211 118.5614 118.0176 125.9487 117.0993 116.9521 125.8286 117.2446 116.9268 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 8 8 7 7 9 9 7 7 9 9 8 8 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 6 6 10 1 1 1 1 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 4 4 4 4 4 7 7 8 8 7 7 9 9 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 2 4 3 17 1 4 3 18 1 17 2 18 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 0.0033 -179.9995 -0.0043 180.0015 0.0018 180.0046 -0.007 180.01 0.0 -180.0058 0.0061 -180.0109 61.964 -57.7657 -177.5466 -60.4667 179.8036 60.0228 -177.1505 63.1198 -56.6611 177.549 57.7683 -61.961 -60.0192 -179.7999 60.4708 56.6631 -63.1176 177.1531 -118.5451 61.4522 118.5303 -61.4723 -0.0065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.0843 AuxInfo=1/0/N:5,6,8,9,4,7,3,1,2/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.2,8.2,9.2/rA:18N2N2N2CCCC3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s2s4;s1s3;s2s3;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 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2.515124 2.515096 0.000000 1.366451 2.722629 1.367266 3.714160 4.644768 4.644647 2.318488 0.000000 2.726156 1.362437 1.369188 3.708643 4.280982 4.281120 2.318897 2.292519 0.000000 2.489353 3.361614 4.713692 1.104826 2.183728 2.183722 2.111814 3.849914 4.430707 0.000000 4.004160 2.746295 4.966586 2.193851 1.104014 2.822661 2.771168 4.888494 3.982249 3.100001 0.000000 4.446953 4.045214 6.091203 2.189532 1.104931 2.783086 3.472507 5.635717 5.339697 2.539888 1.794565 0.000000 3.513383 3.381952 4.982925 2.210150 1.105070 3.528490 2.786624 4.523033 4.425763 2.522790 1.792154 1.788863 0.000000 3.513129 3.382138 4.982879 2.210153 3.528490 1.105070 2.786561 4.522797 4.425957 2.522795 3.845390 3.793601 4.388659 0.000000 4.446832 4.045332 6.091195 2.189534 2.783105 1.104931 3.472486 5.635609 5.339816 2.539865 3.153813 2.550070 3.793604 1.788862 0.000000 4.004063 2.746485 4.966615 2.193854 2.822638 1.104014 2.771166 4.888412 3.982437 3.099999 2.637520 3.153745 3.845383 1.792159 1.794562 0.000000 2.104158 3.817066 2.103252 4.586827 5.543014 5.542864 3.308760 1.094438 3.286697 4.517427 5.886007 6.489979 5.315547 5.315262 6.489838 5.885898 0.000000 3.820627 2.102229 2.104702 4.579497 4.980142 4.980253 3.309841 3.286211 1.094471 5.403987 4.468242 6.016317 5.164685 5.164830 6.016423 4.468402 4.188820 0.000000 3.4629010 1.1229668 1.0432149 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= 107 107 107 108 108 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2562 LenP2D= 9427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.85D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -397.562450672801 -397.624800278520 -0.062349605719 -397.723187933037 -0.098387654517 -397.724559412006 -0.001371478970 -397.730674942318 -0.006115530312 -397.731172026007 -0.000497083689 -397.731220876155 -0.000048850149 -397.731222012408 -0.000001136253 -397.731309231177 -0.000087218769 -397.731309281595 -0.000000050418 -397.731309307747 -0.000000026151 -397.731309359696 -0.000000051950 -397.731309361094 -0.000000001398 -397.731309361252 -0.000000000157 -397.731309361265 -0.000000000014 -397.731309361264 0.000000000002 -397.731309361 16 3.965915807177e+02 -1.797257101853e+03 5.669595698272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335952. IVT= 55090 IEndB= 55090 NGot= 4160749568 MDV= 4143369038 LenX= 4143369038 LenY= 4143356933 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41025894e-01 -1.07908600e-02 -2.71581915e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.014615565 0.021324149 -0.000015694 0.008899035 -0.024405790 -0.000057259 0.018403962 -0.002079466 -0.000026127 -0.005795691 0.004949447 -0.000014991 0.001136384 -0.004060408 0.006417815 0.001174381 -0.004020019 -0.006452585 -0.079300832 0.013061128 0.000058918 0.021369605 0.025264677 0.000006942 0.010187096 -0.031505327 0.000047299 0.004262855 0.005295823 0.000001947 0.001535094 -0.005857076 -0.000946280 -0.005782168 0.002092321 -0.000721674 0.001682010 0.002665932 0.006242862 0.001667259 0.002662080 -0.006218234 -0.005788572 0.002088664 0.000735679 0.001531177 -0.005866688 0.000945684 0.006210613 0.006503910 0.000011752 0.003992226 -0.008113357 -0.000016055 0.079300832 0.014253808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -397.742221733734 -397.742361782070 -0.000140048336 -397.742350468054 0.000011314017 -397.742363945937 -0.000013477884 -397.742416533412 -0.000052587475 -397.742416609280 -0.000000075868 -397.742416595767 0.000000013513 -397.742416627374 -0.000000031607 -397.742416629005 -0.000000001631 -397.742416629151 -0.000000000145 -397.742416629153 -0.000000000003 -397.742416629163 -0.000000000009 -397.742416629 12 3.959060967598e+02 -1.781757656207e+03 5.597002410260e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335104. IVT= 55090 IEndB= 55090 NGot= 4160749568 MDV= 4143369038 LenX= 4143369038 LenY= 4143356933 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= 5886 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 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 -14.031291 -14.030408 -14.030281 -9.999894 -9.993190 -9.992831 -9.920568 -9.891440 -9.891428 -0.959536 -0.846814 -0.841588 -0.732281 -0.635360 -0.627225 -0.621754 -0.542640 -0.510680 -0.470996 -0.420339 -0.414107 -0.400457 -0.388454 -0.367222 -0.343794 -0.327880 -0.314911 -0.312243 -0.308854 -0.297888 -0.288223 -0.225899 -0.223007 -0.100603 -0.096670 0.033221 0.092756 0.108695 0.113770 0.119907 0.126759 0.133845 0.145606 0.148913 0.162257 0.178002 0.178883 0.185850 0.190537 0.213331 0.217023 0.242294 0.245596 0.251775 0.258790 0.284671 0.293770 0.296937 0.314065 0.334414 0.335903 0.339563 0.363625 0.371826 0.396190 0.423018 0.424979 0.448850 0.470845 0.477798 0.500104 0.540153 0.550485 0.576636 0.593530 0.632619 0.641546 0.680900 0.685462 0.767447 0.772758 0.788986 0.830869 0.904336 0.937557 0.943745 1.037055 1.055875 1.078986 1.093922 1.104637 1.133181 1.163935 1.187865 1.227670 1.265416 1.356950 1.379380 1.455673 22.415741 22.431500 22.437315 22.586067 22.614415 22.663107 31.445320 31.451298 31.527880 22.046002 22.045002 22.045284 15.955584 15.955188 15.955265 15.957887 15.956561 15.957700 1.794838 2.073588 2.117249 1.464936 1.763399 1.741291 1.350369 1.385347 1.649767 1.271211 1.162728 1.168503 1.195087 1.202421 1.118718 1.020094 1.602171 1.212121 1.685721 1.468320 1.243616 1.502330 1.944208 1.940541 1.764522 1.826420 2.166158 1.186673 1.308816 1.014153 1.498526 1.429201 1.410259 1.280920 1.164246 1.149108 1.389844 1.153283 0.950027 1.118705 1.269165 1.285026 1.290217 1.126943 2.141750 1.987114 1.474830 1.426246 2.007195 1.362902 0.969676 1.767369 1.678353 1.633789 2.238835 2.133254 3.109890 1.726442 2.749146 1.931034 3.500853 1.996979 3.586338 2.061896 1.943997 2.079488 1.943441 1.940206 2.166156 2.106209 2.414544 2.644299 2.627434 2.383888 2.651333 2.670741 3.177097 3.012360 2.588822 2.749130 2.842424 2.577663 2.556137 2.658518 2.613404 2.532035 3.554641 3.628632 3.180167 4.169664 57.403396 57.402212 57.400072 57.402237 57.397135 57.379831 80.073745 80.073997 80.069315 3.959060967598D+02 PT314.900S Mon May 8 12:07:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H 0.020152 0.012583 0.031663 -0.124821 -0.712040 -0.712048 0.036726 -0.344970 -0.340977 0.240560 0.236266 0.224054 0.221665 0.221657 0.224073 0.236258 0.265323 0.263876 0.00000 -9.99283 -9.92057 -9.89144 -9.89143 -0.95954 -0.84681 -0.84159 -0.73228 -0.63536 -0.62722 -0.62175 -0.54264 -0.51068 -0.47100 -0.42034 -0.41411 -0.40046 -0.38845 -0.36722 -0.34379 -0.32788 -0.31491 -0.31224 -0.30885 -0.29789 -0.28822 -0.22590 -0.22301 -0.10060 -0.09667 0.03322 0.09276 0.10870 0.11377 0.11991 0.12676 0.13385 0.14561 0.14891 0.16226 0.17800 0.17888 0.18585 0.19054 0.21333 0.21702 0.24229 0.24560 0.25177 0.25879 0.28467 0.29377 0.29694 0.31406 0.33441 0.33590 0.33956 0.36363 0.37183 0.39619 0.42302 0.42498 0.44885 0.47084 0.47780 0.50010 0.54015 0.55049 0.57664 0.59353 0.63262 0.64155 0.68090 0.68546 0.76745 0.77276 0.78899 0.83087 0.90434 0.93756 0.94374 1.03705 1.05588 1.07899 1.09392 1.10464 1.13318 1.16393 1.18787 1.22767 1.26542 1.35695 1.37938 1.45567 22.41574 22.43150 22.43731 22.58607 22.61442 22.66311 31.44532 31.45130 31.52788 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 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 -14.03129 -14.03041 -14.03028 -9.99989 -9.99319 -9.99283 -9.92057 -9.89144 -9.89143 -0.95954 -0.84681 -0.84159 -0.73228 -0.63536 -0.62722 -0.62175 -0.54264 -0.51068 -0.47100 -0.42034 -0.41411 -0.40046 -0.38845 -0.36722 -0.34379 -0.32788 -0.31491 -0.31224 -0.30885 -0.29789 -0.28822 -0.22590 -0.22301 -0.10060 -0.09667 0.03322 0.09276 0.10870 0.11377 0.11991 0.12676 0.13385 0.14561 0.14891 0.16226 0.17800 0.17888 0.18585 0.19054 0.21333 0.21702 0.24229 0.24560 0.25177 0.25879 0.28467 0.29377 0.29694 0.31406 0.33441 0.33590 0.33956 0.36363 0.37183 0.39619 0.42302 0.42498 0.44885 0.47084 0.47780 0.50010 0.54015 0.55049 0.57664 0.59353 0.63262 0.64155 0.68090 0.68546 0.76745 0.77276 0.78899 0.83087 0.90434 0.93756 0.94374 1.03705 1.05588 1.07899 1.09392 1.10464 1.13318 1.16393 1.18787 1.22767 1.26542 1.35695 1.37938 1.45567 22.41574 22.43150 22.43731 22.58607 22.61442 22.66311 31.44532 31.45130 31.52788 0.00015 -0.02252 0.59255 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.05971 0.04054 -0.08785 0.02154 0.03013 0.02713 -0.00001 -0.00566 -0.00051 0.00125 0.00000 0.00454 -0.00089 -0.00790 0.00000 -0.00001 0.03664 0.00000 0.03751 0.00000 0.02259 0.00001 0.01636 -0.03556 0.00000 0.00000 0.00000 -0.01423 -0.04281 -0.00001 -0.01111 0.02349 0.02534 -0.00479 0.02273 0.01441 0.00431 0.00000 0.00001 0.03881 0.00000 -0.01217 0.00000 0.00432 -0.00069 0.00474 0.00000 0.03549 -0.01583 0.00002 0.00001 0.01939 -0.00001 -0.01034 -0.00693 -0.01137 0.02208 0.00001 0.00942 0.00000 -0.02889 0.02870 -0.00980 0.00001 -0.01046 0.00001 0.01296 0.01109 0.00640 0.00001 -0.00463 -0.00591 0.01041 0.01627 0.00596 -0.01520 0.00002 0.00277 -0.01033 0.01004 -0.02070 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-0.10268 -0.95103 0.42055 0.00006 -1.41836 0.00074 -0.12872 -0.58234 -1.45297 -0.00302 0.87912 0.01114 0.23595 -1.76421 0.09661 0.87772 -0.00130 0.63582 -0.40328 -1.75745 -1.30376 -0.00052 -0.00058 -0.75480 2.72512 -0.00058 0.09898 -1.77521 -0.95476 -1.33179 -0.08617 -0.03196 0.04689 -0.00044 -0.00001 -0.02454 -0.07939 -0.00748 -0.06777 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15985 0.83019 0.90007 0.74107 0.95509 1.12707 0.82249 -0.05898 0.26670 0.28114 1.15982 0.83021 0.89574 0.74577 1.02100 1.06670 0.82488 0.05922 0.14713 0.28516 1.15987 0.83025 0.90367 0.73044 1.14815 0.93404 0.81897 0.27133 -0.09465 0.29245 1.17431 0.81409 0.72647 0.59473 0.83566 0.93271 0.86149 0.04696 0.13269 0.01416 1.17426 0.81435 0.72628 0.69747 0.90792 0.92219 0.87211 0.21008 0.21607 0.15652 1.17426 0.81435 0.72628 0.69746 0.90792 0.92225 0.87205 0.21008 0.21617 0.15643 1.17457 0.81395 0.79164 0.35413 0.94780 0.84521 0.70115 -0.07241 0.12840 0.23429 1.17451 0.81417 0.79210 0.45961 0.90131 0.92792 0.71501 0.17746 0.15904 0.19231 1.17450 0.81416 0.79222 0.45628 0.86725 0.96249 0.71647 0.17336 0.16096 0.19046 0.51344 0.24391 0.50788 0.25367 0.51041 0.26928 0.51092 0.26660 0.51092 0.26659 0.51041 0.26928 0.50789 0.25367 0.51409 0.22615 0.51410 0.22787 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.024680 -0.035628 0.005471 -0.133276 -0.697254 -0.697255 0.081272 -0.313437 -0.308137 0.242649 0.238450 0.220303 0.222487 0.222493 0.220309 0.238442 0.259763 0.258029 0.00000 -4.70471960e-01 -1.12571229e-02 7.25547686e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1958 -0.0286 0.0000 1.1962 -54.5981 -55.2933 -53.5269 0.0266 0.0001 -0.0006 -0.1253 -0.8205 0.9458 0.0266 0.0001 -0.0006 -10.4680 -7.4014 -0.0025 19.2194 9.8188 0.0049 6.2792 1.3316 -0.0081 0.0057 -1204.6102 -297.2577 -225.2991 21.4306 0.0453 -12.0969 0.0032 0.0295 -0.0088 -208.7521 -234.1214 -90.3175 0.0151 0.0042 -2.2348 0 -397.7424166 6.252E-9 1.936E-4 -0.0931851,-0.6100179,0.703203,0.0197407,0.0000591,-0.0004748 C01 [X(C6H9N3)] -0.470472 -0.0112571 0.0000007 @ -0.000038057 -0.000390401 -0.000006684 0.000503634 0.000145736 0.000006391 0.000181686 0.000238901 0.000006466 0.000061635 0.000349449 -0.000002757 -0.000134404 -0.000146527 0.000291600 -0.000136286 -0.000146014 -0.000291584 -0.000156184 0.000263119 0.000010513 0.000003805 0.000300426 0.000011582 -0.000749191 -0.000541902 -0.000031834 0.000111921 -0.000022122 -0.000000156 -0.000038138 -0.000016928 -0.000009517 0.000129421 -0.000026096 -0.000048783 -0.000013208 0.000023156 -0.000069822 -0.000013101 0.000022876 0.000069847 0.000129526 -0.000026329 0.000048282 -0.000038134 -0.000017093 0.000009353 0.000072621 0.000015778 -0.000004309 0.000122452 -0.000026030 0.000011411 114.0843 AuxInfo=1/0/N:5,6,8,9,4,7,3,1,2/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.2,8.2,9.2/rA:18N2N2N2CCCC3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s2s4;s1s3;s2s3;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035143 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.0843 0 1 AuxInfo=1/0/N:5,6,8,9,4,7,3,1,2/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.2,8.2,9.2/rA:18N2N2N2CCCC3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s2s4;s1s3;s2s3;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14295.inp" -scrdir="/scratch/" chk=000035143-Freq.chk nprocshared=8 mem=31GB #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 000035143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 12 12 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 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 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 (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| 0.000750 0.000192 0.003694 0.001415 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.924905e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 428.4088923070 108 252 108 33 33 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:5,6,8,9,4,7,3,1,2/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.2,8.2,9.2/rA:18N2N2N2CCCC3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s2s4;s1s3;s2s3;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.425546 0.000000 2.435203 2.432041 0.000000 2.486498 2.480325 4.277041 0.000000 3.550193 3.030766 5.026462 1.551837 0.000000 3.550055 3.030908 5.026453 1.551840 2.558654 0.000000 1.376766 1.377769 2.762628 1.514430 2.515125 2.515097 0.000000 1.366451 2.722629 1.367265 3.714160 4.644768 4.644647 2.318488 0.000000 2.726155 1.362437 1.369189 3.708643 4.280982 4.281120 2.318896 2.292519 0.000000 2.489353 3.361614 4.713691 1.104826 2.183728 2.183722 2.111814 3.849913 4.430707 0.000000 4.004160 2.746295 4.966587 2.193850 1.104014 2.822661 2.771168 4.888495 3.982249 3.100002 0.000000 4.446954 4.045215 6.091204 2.189532 1.104931 2.783086 3.472507 5.635717 5.339697 2.539889 1.794565 0.000000 3.513383 3.381952 4.982926 2.210150 1.105071 3.528490 2.786625 4.523033 4.425763 2.522790 1.792154 1.788864 0.000000 3.513129 3.382138 4.982879 2.210153 3.528490 1.105070 2.786561 4.522797 4.425957 2.522795 3.845390 3.793601 4.388659 0.000000 4.446832 4.045333 6.091196 2.189534 2.783105 1.104931 3.472487 5.635609 5.339816 2.539866 3.153813 2.550070 3.793605 1.788862 0.000000 4.004063 2.746484 4.966615 2.193854 2.822637 1.104014 2.771166 4.888411 3.982437 3.099999 2.637519 3.153745 3.845383 1.792159 1.794563 0.000000 2.104158 3.817066 2.103252 4.586827 5.543014 5.542864 3.308760 1.094438 3.286697 4.517426 5.886007 6.489979 5.315547 5.315261 6.489837 5.885897 0.000000 3.820626 2.102228 2.104702 4.579497 4.980142 4.980253 3.309840 3.286210 1.094470 5.403986 4.468242 6.016317 5.164685 5.164829 6.016423 4.468401 4.188819 0.000000 C6H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:5,6,8,9,4,7,3,1,2/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.2,8.2,9.2/rA:18N2N2N2CCCC3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s2s4;s1s3;s2s3;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 3.4629010 1.1229667 1.0432148 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= 2628 NPrTT= 13419 LenC2= 2562 LenP2D= 9427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.85D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -397.585703895568 -397.643443139853 -0.057739244285 -397.733353457310 -0.089910317457 -397.736095452482 -0.002741995173 -397.742017940332 -0.005922487849 -397.742311953905 -0.000294013573 -397.742370702966 -0.000058749062 -397.742371987620 -0.000001284654 -397.742418011643 -0.000046024023 -397.742417965926 0.000000045717 -397.742418089860 -0.000000123934 -397.742418117285 -0.000000027425 -397.742418119533 -0.000000002248 -397.742418119718 -0.000000000185 -397.742418119742 -0.000000000024 -397.742418119740 0.000000000001 -397.742418120 16 3.959060880253e+02 -1.781757611457e+03 5.597002130049e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18335284. IVT= 55270 IEndB= 55270 NGot= 4160749568 MDV= 4143368858 LenX= 4143368858 LenY= 4143356753 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18330916. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.34D-15 1.75D-09 XBig12= 1.60D+02 7.98D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.34D-15 1.75D-09 XBig12= 8.03D+01 2.38D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 6.46D-01 1.61D-01. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 4.75D-04 6.56D-03. 32 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 9.03D-08 5.36D-05. 6 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 9.18D-12 5.08D-07. 1 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 1.82D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 255 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.719 0.307 79.094 0.003 -0.009 56.295 184.347 -0.219 164.660 0.007 -0.034 84.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT291.200S Mon May 8 12:08:51 2017 -14.03129 -14.03041 -14.03028 -9.99990 -9.99319 -9.99283 -9.92057 -9.89144 -9.89143 -0.95954 -0.84681 -0.84159 -0.73228 -0.63536 -0.62723 -0.62175 -0.54264 -0.51068 -0.47100 -0.42034 -0.41411 -0.40046 -0.38845 -0.36722 -0.34379 -0.32788 -0.31491 -0.31224 -0.30885 -0.29789 -0.28822 -0.22590 -0.22301 -0.10060 -0.09667 0.03322 0.09276 0.10869 0.11377 0.11991 0.12676 0.13384 0.14560 0.14891 0.16225 0.17800 0.17888 0.18585 0.19053 0.21333 0.21702 0.24228 0.24560 0.25177 0.25879 0.28467 0.29377 0.29694 0.31407 0.33441 0.33590 0.33956 0.36362 0.37182 0.39619 0.42302 0.42498 0.44885 0.47084 0.47779 0.50010 0.54015 0.55048 0.57664 0.59353 0.63262 0.64155 0.68090 0.68546 0.76745 0.77276 0.78899 0.83087 0.90434 0.93756 0.94374 1.03705 1.05588 1.07898 1.09392 1.10464 1.13318 1.16393 1.18786 1.22767 1.26542 1.35694 1.37938 1.45567 22.41574 22.43150 22.43731 22.58607 22.61442 22.66311 31.44532 31.45130 31.52788 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.024666 -0.035616 0.005479 -0.133274 -0.697252 -0.697253 0.081252 -0.313448 -0.308146 0.242648 0.238449 0.220303 0.222487 0.222493 0.220309 0.238442 0.259763 0.258030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N C C C C C C -0.024666 -0.035616 0.005479 0.109374 -0.016012 -0.016010 0.081252 -0.053685 -0.050116 0.00000 4.70530757e-01 8.50367971e-03 7.43128889e-07 1.03719308e+02 3.07073393e-01 7.90935837e+01 3.02912734e-03 -9.05716713e-03 5.62947482e+01 -16.6647 -12.2526 -0.0007 -0.0006 -0.0006 10.5128 28.5662 107.4370 199.4872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4522 107.4266 199.4793 221.7396 264.2217 268.8137 300.2128 330.4903 464.3542 564.9138 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