Gaussian 09 GINC-KIMIK2131 CBGUSER 000073377 EM64L-G09RevD.01 7-Jun-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 164.20759999999996 0 1 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s1s2s3;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12790.inp" -scrdir="/scratch/" chk=000073377.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 000073377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 22 10 5 7 10 6 8 18 6 9 11 12 13 8 14 15 16 17 19 20 21 1.7475 1.3409 1.6645 1.4674 1.4592 1.3577 1.4658 1.4651 1.0197 1.5357 1.5313 1.0936 1.0958 1.0977 1.5254 1.0969 1.0946 1.0972 1.0953 1.0951 1.095 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 7 6 6 8 3 3 3 6 6 9 4 4 4 5 5 12 3 3 3 8 8 14 4 4 4 7 7 16 5 5 5 19 19 20 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 22 7 10 10 8 18 18 6 9 11 9 11 11 5 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 19 20 21 20 21 21 2 3 3 96.9971 117.2979 121.2768 121.0086 110.3573 109.1951 109.1788 110.3478 110.7378 111.0691 112.2579 106.6053 105.6641 112.0489 109.0346 109.2143 109.9784 109.6824 106.7341 111.5935 107.9736 112.1727 110.2525 106.4807 108.3303 111.2724 109.6349 109.1548 110.1565 109.4114 107.1129 110.7391 112.0051 110.678 107.9204 107.9122 107.4194 124.4318 112.3067 123.2615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 8 8 8 18 18 18 6 6 6 18 18 18 3 3 3 9 9 9 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 14 14 14 15 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 2 3 6 9 11 6 9 11 8 14 15 8 14 15 1 2 1 2 5 12 13 5 12 13 7 16 17 7 16 17 4 12 13 4 12 13 4 12 13 19 20 21 19 20 21 19 20 21 4 16 17 4 16 17 4 16 17 -0.021 179.9629 -45.8768 79.0401 -163.879 141.4605 -93.6226 23.4583 46.5826 -74.7354 165.974 -140.7338 97.9482 -21.3425 142.4116 -37.6042 -29.9796 150.0046 -59.2356 178.7805 62.4984 -179.2494 58.7667 -57.5154 58.9542 -63.1533 179.8038 178.9778 56.8702 -60.1726 51.1921 172.635 -70.2732 -72.853 48.5898 165.6817 171.9026 -66.6546 50.4373 177.9635 -61.5131 58.3315 -58.2085 62.3148 -177.8406 57.606 178.1294 -62.0261 -51.6738 70.1312 -172.3726 68.3115 -169.8836 -52.3874 -174.3827 -52.5777 64.9185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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 22 22 22 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= 4278 NPrTT= 20344 LenC2= 4045 LenP2D= 13648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.02D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00360 0.00676 0.00801 0.01120 0.01231 0.01409 0.01887 0.03002 0.04190 0.04648 0.04769 0.05116 0.05483 0.05582 0.05745 0.05755 0.05994 0.06295 0.06522 0.07560 0.08706 0.08821 0.08959 0.09289 0.10598 0.11985 0.13691 0.14465 0.15478 0.15943 0.16002 0.16006 0.17651 0.18591 0.22087 0.25473 0.26062 0.27684 0.29077 0.29228 0.30197 0.33542 0.33932 0.33975 0.34063 0.34167 0.34180 0.34197 0.34226 0.34243 0.34323 0.34800 0.35097 0.36013 0.37229 0.39254 0.44234 0.55359 0.60962 RFO step: Lambda=-3.68206880D-08. 1 2 0.00034319 0.00000010 0.00000104 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.52985 2.60881 3.23539 2.84211 2.81211 2.58669 2.79184 2.78612 1.93913 2.92570 2.91661 2.08636 2.08733 2.11220 2.91696 2.09090 2.08056 2.11313 2.08791 2.08835 2.08483 2.08569 1.60935 2.00087 2.09998 2.17793 1.94363 1.98123 1.98204 1.89802 1.93565 1.84358 1.97873 1.89773 1.90492 1.92468 1.90869 1.96318 1.89387 1.88465 1.88717 1.93073 1.89997 1.91937 1.90872 1.91322 1.89131 1.89897 1.97332 1.91388 1.89119 1.89608 1.88895 1.91041 1.94349 1.92756 1.88314 1.88336 1.91436 2.08973 1.99279 2.20066 -0.02419 3.11925 -0.90708 1.28011 -2.94141 2.33055 -1.76544 0.29622 0.92505 -1.17267 3.04092 -2.31750 1.86797 -0.20163 3.09695 -0.04266 0.06168 -3.07793 -1.08746 3.11451 1.01744 2.93261 0.85140 -1.24567 1.07363 -1.02837 -3.13798 -2.94687 1.23431 -0.87530 0.95892 3.04913 -1.19244 -1.20285 0.88735 2.92897 2.95824 -1.23474 0.80687 2.98305 -1.21948 0.91191 -1.15904 0.92161 3.05301 0.95902 3.03967 -1.11211 -0.96838 1.18359 -3.05110 1.12410 -3.00712 -0.95863 -3.08789 -0.93592 1.11257 0.00007 -0.00001 -0.00008 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00043 -0.00008 -0.00021 0.00005 -0.00007 -0.00015 0.00012 0.00012 0.00003 -0.00016 -0.00002 0.00002 0.00001 0.00006 -0.00008 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00004 -0.00010 -0.00013 -0.00002 0.00014 -0.00018 -0.00018 -0.00015 -0.00004 -0.00002 0.00000 0.00009 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00005 0.00003 -0.00011 0.00002 0.00006 0.00003 0.00000 -0.00002 -0.00010 0.00006 -0.00005 0.00004 0.00004 -0.00004 -0.00005 0.00003 0.00008 0.00003 -0.00003 -0.00002 -0.00009 0.00005 -0.00015 0.00009 -0.00040 -0.00038 -0.00023 -0.00015 -0.00018 -0.00036 -0.00029 -0.00032 0.00013 0.00008 0.00015 0.00027 0.00021 0.00028 -0.00059 -0.00057 -0.00072 -0.00070 -0.00003 -0.00011 0.00003 0.00050 0.00041 0.00056 -0.00010 -0.00016 -0.00009 -0.00064 -0.00070 -0.00063 0.00027 0.00033 0.00024 0.00026 0.00032 0.00023 0.00024 0.00030 0.00022 -0.00008 -0.00005 -0.00009 -0.00008 -0.00005 -0.00009 -0.00006 -0.00003 -0.00007 -0.00008 -0.00008 -0.00014 0.00000 0.00001 -0.00005 -0.00013 -0.00012 -0.00018 0.00013 0.00002 -0.00008 0.00003 -0.00004 0.00003 -0.00004 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00004 0.00006 -0.00006 -0.00003 0.00004 0.00006 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00004 -0.00005 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00007 0.00004 0.00007 0.00002 0.00000 0.00005 0.00002 -0.00007 -0.00002 -0.00005 0.00009 0.00007 0.00010 0.00016 0.00014 0.00017 0.00029 0.00024 0.00022 0.00017 0.00013 0.00005 0.00004 0.00018 0.00011 0.00010 -0.00002 -0.00005 -0.00005 -0.00009 -0.00012 -0.00012 -0.00011 -0.00005 -0.00004 -0.00021 -0.00015 -0.00014 -0.00013 -0.00006 -0.00006 -0.00018 -0.00018 -0.00016 -0.00009 -0.00009 -0.00007 -0.00017 -0.00017 -0.00015 -0.00008 -0.00004 -0.00005 -0.00009 -0.00006 -0.00007 -0.00010 -0.00007 -0.00008 0.00056 -0.00005 -0.00030 0.00007 -0.00011 -0.00011 0.00009 0.00012 0.00003 -0.00013 -0.00005 0.00000 0.00003 0.00003 -0.00008 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00006 -0.00016 -0.00001 0.00018 -0.00012 -0.00025 -0.00018 0.00000 0.00004 -0.00001 0.00008 -0.00005 -0.00006 0.00005 0.00003 -0.00005 0.00009 -0.00002 -0.00010 0.00001 0.00003 0.00006 0.00004 -0.00002 -0.00012 0.00005 -0.00003 0.00003 0.00006 -0.00006 -0.00005 0.00000 0.00010 0.00001 -0.00002 -0.00002 -0.00008 0.00008 -0.00022 0.00013 -0.00033 -0.00036 -0.00023 -0.00010 -0.00016 -0.00044 -0.00031 -0.00037 0.00022 0.00015 0.00025 0.00043 0.00036 0.00045 -0.00030 -0.00032 -0.00051 -0.00053 0.00010 -0.00006 0.00007 0.00068 0.00052 0.00065 -0.00011 -0.00021 -0.00014 -0.00073 -0.00082 -0.00075 0.00016 0.00028 0.00020 0.00005 0.00017 0.00009 0.00012 0.00024 0.00016 -0.00026 -0.00023 -0.00025 -0.00017 -0.00014 -0.00016 -0.00023 -0.00020 -0.00022 -0.00016 -0.00012 -0.00019 -0.00009 -0.00005 -0.00012 -0.00023 -0.00020 -0.00026 3.53041 2.60875 3.23509 2.84218 2.81200 2.58658 2.79193 2.78624 1.93916 2.92557 2.91656 2.08635 2.08736 2.11223 2.91688 2.09092 2.08055 2.11315 2.08791 2.08836 2.08483 2.08571 1.60929 2.00071 2.09997 2.17811 1.94351 1.98098 1.98186 1.89802 1.93569 1.84357 1.97880 1.89768 1.90486 1.92472 1.90872 1.96313 1.89396 1.88463 1.88707 1.93074 1.90000 1.91943 1.90875 1.91321 1.89118 1.89903 1.97330 1.91391 1.89125 1.89602 1.88889 1.91041 1.94359 1.92757 1.88311 1.88334 1.91428 2.08981 1.99258 2.20079 -0.02452 3.11889 -0.90731 1.28001 -2.94157 2.33012 -1.76575 0.29585 0.92527 -1.17251 3.04117 -2.31707 1.86832 -0.20118 3.09665 -0.04299 0.06117 -3.07846 -1.08736 3.11445 1.01752 2.93329 0.85191 -1.24501 1.07352 -1.02858 -3.13812 -2.94760 1.23349 -0.87605 0.95908 3.04941 -1.19224 -1.20280 0.88753 2.92906 2.95835 -1.23450 0.80703 2.98279 -1.21971 0.91167 -1.15922 0.92147 3.05285 0.95879 3.03948 -1.11233 -0.96854 1.18347 -3.05129 1.12401 -3.00717 -0.95875 -3.08812 -0.93612 1.11231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.001871 0.000343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.054616e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 22 10 5 7 10 6 8 18 6 9 11 12 13 8 14 15 16 17 19 20 21 1.8679 1.3805 1.7121 1.504 1.4881 1.3688 1.4774 1.4744 1.0261 1.5482 1.5434 1.1041 1.1046 1.1177 1.5436 1.1065 1.101 1.1182 1.1049 1.1051 1.1032 1.1037 -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 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 10 5 5 7 6 6 8 3 3 3 6 6 9 4 4 4 5 5 12 3 3 3 8 8 14 4 4 4 7 7 16 5 5 5 19 19 20 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 22 7 10 10 8 18 18 6 9 11 9 11 11 5 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 19 20 21 20 21 21 2 3 3 92.209 114.6414 120.3198 124.7862 111.3619 113.5161 113.5628 108.7484 110.9044 105.6295 113.3726 108.732 109.1442 110.2759 109.3599 112.4819 108.5105 107.9823 108.1271 110.6227 108.8602 109.972 109.3613 109.6196 108.3639 108.8032 113.0632 109.6572 108.3574 108.6373 108.2287 109.4585 111.3539 110.4411 107.8958 107.9085 109.6847 119.7328 114.1786 126.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 8 8 8 18 18 18 6 6 6 18 18 18 3 3 3 9 9 9 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 14 14 14 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 2 3 6 9 11 6 9 11 8 14 15 8 14 15 1 2 1 2 5 12 13 5 12 13 7 16 17 7 16 17 4 12 13 4 12 13 4 12 13 19 20 21 19 20 21 19 20 21 4 16 17 4 16 17 4 16 -1.386 178.7196 -51.9718 73.3452 -168.5305 133.5308 -101.1522 16.9721 53.0015 -67.1888 174.2321 -132.783 107.0267 -11.5525 177.442 -2.4445 3.534 -176.3525 -62.3071 178.4481 58.2952 168.0263 48.7814 -71.3714 61.5145 -58.9213 -179.7929 -168.8434 70.7208 -50.1507 54.9422 174.7021 -68.3218 -68.9184 50.8415 167.8176 169.4945 -70.7456 46.2305 170.916 -69.8713 52.2489 -66.4083 52.8044 174.9245 54.9478 174.1604 -63.7194 -55.4841 67.8147 -174.8153 64.406 -172.2953 -54.9252 -176.923 -53.6242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.20759999999996 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0.13706 0.13214 0.09315 -0.29419 0.12514 -0.20869 0.57296 0.31898 -1.04475 0.24329 1.06586 -0.02633 0.20363 0.55219 0.44978 -1.10604 0.00699 0.09840 0.33287 -0.10989 0.63044 0.46117 -0.00078 -0.16086 0.07539 0.11812 0.17592 0.19437 -0.14080 -0.02582 -0.12293 -0.03707 -0.03925 -0.02642 0.00859 0.02129 -0.07995 0.25296 0.41376 -0.16602 0.08997 0.01165 -0.03803 -0.02024 -0.00670 0.00115 -0.00326 -0.01902 -0.00156 -0.03379 0.02048 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74101 1.22742 0.97650 1.00890 1.08272 0.83337 1.79158 1.80314 1.80417 0.21102 0.20991 0.21002 0.62850 0.76443 0.77480 0.37693 0.69864 0.76680 0.74102 1.22740 0.97697 1.00976 1.05856 0.86843 1.80611 1.79669 1.79456 0.21036 0.21216 0.21287 0.79014 0.66368 0.63215 0.80520 0.56446 0.56625 1.15911 0.83117 0.82140 0.62878 0.96306 0.95674 1.18811 0.00514 0.05982 0.37134 1.15937 0.83097 0.83789 0.75801 0.93855 0.90010 1.21103 0.13429 0.04876 0.44996 1.17432 0.81411 0.73704 0.52867 0.86769 0.83238 0.91067 0.03459 0.08829 0.04504 1.17428 0.81419 0.73199 0.63308 0.88453 0.85324 0.91898 0.13629 0.10863 0.20031 1.17424 0.81422 0.73421 0.60761 0.89960 0.82279 0.94877 0.06817 0.10159 0.19017 1.17427 0.81420 0.73217 0.62681 0.86185 0.86644 0.93048 0.10471 0.11988 0.19491 1.17421 0.81433 0.72687 0.67868 0.93349 0.92502 0.87043 0.22101 0.21848 0.13187 1.17445 0.81409 0.77702 0.62421 0.87129 0.88031 0.83310 0.21824 0.25025 0.21526 0.51380 0.22587 0.51896 0.25850 0.52093 0.26410 0.51622 0.24372 0.51360 0.24480 0.51982 0.28273 0.51856 0.24993 0.51384 0.21658 0.51329 0.26754 0.51319 0.24670 0.51349 0.25185 0.50657 0.33721 2.9895 -1.6146 -0.2755 3.4088 -74.8670 -73.4361 -79.2619 4.2876 8.0807 -2.6877 0.9880 2.4189 -3.4069 4.2876 8.0807 -2.6877 101.8409 0.6851 -6.4822 47.9828 -17.9164 0.6673 43.3517 -0.4757 -3.1246 2.9116 -1604.7772 -687.9566 -420.4296 45.8417 100.3352 -19.5764 -39.9115 15.9091 -38.6337 -403.3190 -376.2696 -188.6714 -22.6700 4.9519 -7.7178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s1s2s3;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.097186 0.000000 2.730797 2.750598 0.000000 5.246914 5.340641 2.855041 0.000000 4.168899 3.138228 1.503980 2.482920 0.000000 5.094521 4.379172 2.481072 1.477378 1.548212 0.000000 3.022857 4.146304 1.488103 2.454272 2.518468 2.900121 0.000000 4.250206 5.135444 2.493030 1.474353 2.940798 2.437867 1.543591 0.000000 4.955417 3.949094 2.510085 3.107629 1.543401 2.583589 3.153847 3.756490 0.000000 1.867916 1.712094 1.368820 4.184756 2.492823 3.630683 2.532259 3.669943 3.416555 0.000000 4.365445 2.517261 2.091794 3.419668 1.104053 2.171118 3.412362 3.861600 2.172247 2.517085 0.000000 6.107154 5.018945 3.430942 2.117700 2.168612 1.104570 3.897549 3.391049 2.745204 4.525347 2.558526 0.000000 5.051406 4.285308 2.772821 2.166759 2.171347 1.117726 3.312094 2.724694 3.515654 3.660417 2.395485 1.799338 0.000000 3.630153 4.669041 2.122075 2.733132 2.823146 3.340001 1.106456 2.177005 2.873523 3.154214 3.818277 4.154371 4.023271 0.000000 2.402003 4.367045 2.132095 3.408646 3.458390 3.877318 1.100984 2.176261 4.138533 2.655490 4.205444 4.923823 4.090786 1.789970 0.000000 4.164793 5.094707 2.793872 2.171600 3.360847 2.737760 2.172632 1.118223 4.492105 3.710007 4.055555 3.742897 2.547221 3.087256 2.455322 0.000000 4.849324 6.125777 3.435175 2.119058 3.932840 3.394563 2.166443 1.104873 4.505396 4.568593 4.913433 4.221275 3.738572 2.460317 2.519408 1.801143 0.000000 6.165765 6.267103 3.853233 1.026142 3.397128 2.108412 3.375057 2.106242 3.959994 5.155955 4.241563 2.398964 2.585879 3.626403 4.235390 2.588193 2.409081 0.000000 5.952951 4.510325 3.456082 3.606542 2.177090 2.880878 4.170231 4.545633 1.105109 4.293566 2.468712 2.603394 3.799826 3.916016 5.189928 5.234744 5.298861 4.281387 0.000000 5.244315 4.823154 2.862739 2.773396 2.199835 2.803571 2.953026 3.425831 1.103246 3.971802 3.098224 2.991458 3.860984 2.379795 3.965056 4.359053 3.943542 3.557038 1.785415 0.000000 4.671294 3.595696 2.709803 4.050897 2.188626 3.533334 3.477194 4.433714 1.103700 3.234174 2.539800 3.786461 4.342184 3.110184 4.282230 5.138883 5.156920 4.966584 1.785927 1.804335 0.000000 1.380521 2.772542 3.614685 6.325667 4.857597 5.917188 4.264272 5.463759 5.648776 2.365109 4.752376 6.855208 5.766996 4.848931 3.761917 5.286678 6.157350 7.256847 6.540635 6.136824 5.214282 0.000000 1.4096108 0.7165850 0.5439849 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 20344 LenC2= 4031 LenP2D= 13569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.91D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1140.64269579264 -1140.69905596604 -0.056360173399 -1140.77868675417 -0.079630788137 -1140.78363912203 -0.004952367856 -1140.80035313454 -0.016714012510 -1140.80202426877 -0.001671134226 -1140.80226169137 -0.000237422600 -1140.80228099059 -0.000019299223 -1140.80228157623 -0.000000585640 -1140.80260292319 -0.000321346959 -1140.80260356021 -0.000000637021 -1140.80260352867 0.000000031541 -1140.80260357926 -0.000000050588 -1140.80260358633 -0.000000007075 -1140.80260358707 -0.000000000734 -1140.80260358711 -0.000000000041 -1140.80260358713 -0.000000000021 -1140.80260358712 0.000000000008 -1140.80260359 18 1.137729679518e+03 -4.191295489473e+03 1.164293328288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17614038e+00 -6.35228597e-01 -1.08402357e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010171659 -0.036026621 -0.027042020 -0.019487067 0.023784350 0.013606763 0.004404704 -0.002390169 0.008170827 0.003826764 -0.000628660 -0.012340072 0.017311422 0.010384793 0.002142960 0.002314428 0.002819920 0.002528522 0.011877013 -0.005778479 -0.011341663 0.006028473 0.000265639 -0.001036707 -0.000782670 -0.004773016 -0.009216366 0.013016685 0.014050144 0.012019771 -0.008894074 -0.001933748 0.007954687 0.001786179 0.005275441 -0.003307416 -0.008073830 0.002890629 0.012807327 0.004998794 -0.005893892 -0.007581727 -0.007546051 -0.000053645 0.000689830 -0.008627725 -0.003988415 0.012755860 0.001226834 -0.005623827 -0.003826748 0.011119527 -0.000483944 -0.001503789 0.003400569 0.004969782 0.000819168 0.004885387 -0.003546056 -0.002325321 -0.006090300 0.001879042 -0.001438215 -0.016523404 0.004800732 0.007464331 0.036026621 0.009858847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1140.82527518655 -1140.82528685113 -0.000011664581 -1140.82528682416 0.000000026974 -1140.82528693757 -0.000000113413 -1140.82528696908 -0.000000031507 -1140.82528697683 -0.000000007747 -1140.82528697704 -0.000000000214 -1140.82528697703 0.000000000006 -1140.82528697705 -0.000000000015 -1140.82528698 9 1.136969992636e+03 -4.162512582953e+03 1.150379020482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -88.099181 -88.033489 -14.055538 -13.997116 -10.000703 -9.948972 -9.945820 -9.940169 -9.934207 -9.888228 -7.701729 -7.635479 -5.724972 -5.719513 -5.711108 -5.659367 -5.651288 -5.646628 -0.901340 -0.837306 -0.735928 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7.429728 22.391955 22.474108 22.532690 22.593530 22.633850 22.658856 31.461554 31.479937 191.534120 191.674638 121.095993 121.096160 22.047094 22.049399 15.959470 15.957266 15.958789 15.958584 15.958228 15.956591 18.390401 18.391199 17.450566 17.458298 17.471757 17.449810 17.464032 17.468846 1.802836 1.812434 1.848534 1.542221 1.931313 1.929057 1.664969 1.543179 1.651905 1.245268 1.376678 1.339301 1.220503 1.182827 1.430290 1.346743 1.418634 1.448350 1.242922 1.379001 1.471232 1.265092 1.349747 1.330518 1.854895 1.866429 1.795529 1.699837 1.912269 1.958213 1.921237 1.972829 1.420504 2.013256 1.527052 1.138861 1.122725 1.314019 1.428353 1.050581 1.225738 1.428972 1.331069 1.397360 1.261898 1.058366 1.849133 1.338102 1.606171 1.488314 1.037260 1.518379 1.513818 1.485751 1.425566 1.510747 1.708935 1.548078 2.410925 2.021086 2.289045 2.156099 2.479997 1.985629 2.036457 2.214297 2.896442 2.170824 1.977540 2.241150 2.788781 2.140009 2.518507 2.445383 2.568852 2.572171 2.471501 2.592138 2.387998 2.620399 2.702933 2.726867 2.411266 2.783609 2.816725 2.832037 2.788045 2.952587 3.068370 2.875838 2.609532 2.792126 2.721357 2.678690 2.598288 2.799935 2.696692 2.704570 2.812226 2.913000 2.816063 3.494177 3.643065 3.150039 13.842200 13.893515 13.855514 13.869403 13.904357 13.882681 29.688989 29.738835 57.395883 57.409805 57.412731 57.385650 57.387141 57.386770 80.071548 80.073704 495.057874 495.183404 1.136969992636D+03 PT1042.900S Wed Jun 7 04:53:51 2017 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 S S N N C C C C C C H H H H H H H H H H H H 0.090136 0.063250 0.015331 -0.268933 -0.032784 -0.455538 -0.361353 -0.425720 -0.694375 -0.658223 0.260323 0.222543 0.214974 0.240065 0.241597 0.197451 0.231509 0.269577 0.219174 0.240115 0.234659 0.156221 0.00000 -9.94897 -9.94582 -9.94017 -9.93421 -9.88823 -7.70173 -7.63548 -5.72497 -5.71951 -5.71111 -5.65937 -5.65129 -5.64663 -0.90134 -0.83731 -0.73593 -0.72375 -0.67172 -0.64401 -0.61554 -0.58400 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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 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 -88.09918 -88.03349 -14.05554 -13.99712 -10.00070 -9.94897 -9.94582 -9.94017 -9.93421 -9.88823 -7.70173 -7.63548 -5.72497 -5.71951 -5.71111 -5.65937 -5.65129 -5.64663 -0.90134 -0.83731 -0.73593 -0.72375 -0.67172 -0.64401 -0.61554 -0.58400 -0.55349 -0.49666 -0.45656 -0.44335 -0.43004 -0.41652 -0.40501 -0.39187 -0.38057 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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 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74104 1.22737 0.97725 1.00895 1.07767 0.87297 1.79075 1.79614 1.80944 0.21167 0.21119 0.20979 0.60840 0.67148 0.83381 0.44562 0.55513 0.96777 0.74104 1.22737 0.97736 1.00964 1.06193 0.87804 1.80306 1.79380 1.79915 0.21106 0.21266 0.21212 0.74772 0.62766 0.68852 0.76739 0.44797 0.78630 1.15924 0.83110 0.82769 0.65666 0.95912 0.96564 1.13588 0.01657 0.08076 0.36386 1.15932 0.83110 0.83016 0.74904 0.93259 0.90151 1.21981 0.13637 0.06822 0.47043 1.17439 0.81405 0.73809 0.55002 0.86329 0.81298 0.90399 0.01758 0.08269 0.05896 1.17433 0.81423 0.73088 0.64499 0.87899 0.84820 0.90553 0.13626 0.10617 0.19010 1.17430 0.81418 0.73566 0.62291 0.89381 0.81832 0.92919 0.07006 0.10324 0.17856 1.17433 0.81428 0.73211 0.62811 0.85740 0.85376 0.92181 0.10524 0.11006 0.19776 1.17423 0.81435 0.72557 0.68789 0.93179 0.91975 0.86300 0.22905 0.21135 0.13650 1.17466 0.81416 0.77544 0.64273 0.84514 0.88691 0.75590 0.19188 0.16280 0.28233 0.50742 0.24299 0.51436 0.26382 0.51182 0.27937 0.51086 0.24653 0.51254 0.25385 0.51040 0.29125 0.51426 0.26110 0.50522 0.21851 0.50927 0.27322 0.50869 0.25484 0.50844 0.25158 0.48699 0.35213 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 S S N N C C C C C C H H H H H H H H H H H H -0.016444 0.007197 0.003473 -0.298536 -0.016031 -0.429665 -0.340231 -0.394835 -0.693494 -0.531956 0.249597 0.221821 0.208810 0.242610 0.233604 0.198343 0.224636 0.276276 0.217505 0.236466 0.239974 0.160881 0.00000 1.63186692e+00 -6.97227135e-01 6.28223993e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1478 -1.7722 0.1597 4.5133 -76.1599 -75.7120 -77.6517 4.2493 3.9349 -0.8430 0.3480 0.7959 -1.1439 4.2493 3.9349 -0.8430 123.4107 0.9487 -6.7244 56.1073 -20.4654 10.1391 43.6712 1.0635 -3.8735 3.4056 -1695.3666 -855.1784 -298.8225 43.7088 64.1844 -26.6340 19.4931 39.7340 16.8957 -451.9447 -372.5886 -198.8378 -8.1301 11.2905 -11.6289 0 -1140.825287 6.19E-9 2.753E-5 0.2587207,0.5917043,-0.850425,3.1592378,2.9255229,-0.6267812 C01 [X(C6H12N2S2)] 1.6318669 -0.6972271 0.0628224 @ -0.000021991 -0.000077727 -0.000001883 0.000041106 -0.000069209 -0.000018602 -0.000035790 -0.000054955 0.000012574 0.000016485 0.000015506 -0.000015008 0.000013753 -0.000011754 -0.000009607 -0.000020521 0.000007969 -0.000032247 0.000017389 0.000028501 0.000036214 -0.000019782 0.000006661 -0.000006944 -0.000003778 -0.000005270 0.000013689 0.000004518 0.000152617 0.000016630 -0.000002227 0.000002145 -0.000008689 -0.000002685 0.000017660 0.000001603 -0.000002023 0.000012923 0.000006067 0.000000992 -0.000011451 -0.000003071 0.000011590 -0.000005320 -0.000001134 0.000010341 0.000004026 0.000012766 0.000001487 0.000000463 0.000008105 -0.000001439 0.000014601 0.000015869 -0.000008166 0.000000776 -0.000010477 -0.000005147 -0.000001425 -0.000009439 -0.000007445 -0.000011687 -0.000011246 0.000013331 -0.000015050 0.000004829 164.20759999999996 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s1s2s3;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000073377 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.20759999999996 0 1 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s1s2s3;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6318.inp" -scrdir="/scratch/" chk=000073377-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 000073377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000487 0.000116 0.025792 0.008341 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.693471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.3383214669 140 312 140 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 22 22 22 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 0 164.20759999999996 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s1s2s3;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.097185 0.000000 2.730797 2.750598 0.000000 5.246913 5.340640 2.855041 0.000000 4.168899 3.138228 1.503980 2.482919 0.000000 5.094521 4.379172 2.481072 1.477378 1.548212 0.000000 3.022858 4.146304 1.488103 2.454271 2.518469 2.900122 0.000000 4.250206 5.135443 2.493030 1.474352 2.940798 2.437867 1.543590 0.000000 4.955417 3.949093 2.510085 3.107629 1.543402 2.583589 3.153847 3.756489 0.000000 1.867916 1.712095 1.368819 4.184755 2.492823 3.630683 2.532259 3.669942 3.416554 0.000000 4.365445 2.517261 2.091793 3.419667 1.104052 2.171117 3.412362 3.861599 2.172247 2.517085 0.000000 6.107154 5.018945 3.430943 2.117700 2.168612 1.104570 3.897549 3.391049 2.745205 4.525347 2.558526 0.000000 5.051406 4.285307 2.772821 2.166759 2.171347 1.117725 3.312095 2.724695 3.515655 3.660417 2.395484 1.799338 0.000000 3.630153 4.669040 2.122075 2.733131 2.823146 3.340001 1.106455 2.177004 2.873523 3.154213 3.818277 4.154371 4.023271 0.000000 2.402003 4.367044 2.132094 3.408645 3.458390 3.877318 1.100984 2.176261 4.138533 2.655489 4.205443 4.923823 4.090786 1.789970 0.000000 4.164793 5.094707 2.793872 2.171600 3.360848 2.737761 2.172632 1.118223 4.492106 3.710007 4.055554 3.742898 2.547222 3.087256 2.455322 0.000000 4.849324 6.125777 3.435175 2.119058 3.932841 3.394563 2.166443 1.104874 4.505397 4.568593 4.913433 4.221275 3.738573 2.460317 2.519408 1.801143 0.000000 6.165766 6.267103 3.853233 1.026143 3.397128 2.108413 3.375057 2.106242 3.959995 5.155955 4.241562 2.398964 2.585880 3.626403 4.235390 2.588193 2.409081 0.000000 5.952950 4.510324 3.456082 3.606541 2.177090 2.880878 4.170231 4.545632 1.105109 4.293566 2.468712 2.603394 3.799826 3.916015 5.189927 5.234744 5.298861 4.281387 0.000000 5.244315 4.823154 2.862739 2.773395 2.199835 2.803571 2.953026 3.425831 1.103245 3.971801 3.098224 2.991458 3.860984 2.379796 3.965056 4.359053 3.943543 3.557038 1.785415 0.000000 4.671294 3.595696 2.709803 4.050896 2.188626 3.533334 3.477194 4.433713 1.103699 3.234173 2.539800 3.786461 4.342184 3.110184 4.282230 5.138882 5.156920 4.966584 1.785926 1.804334 0.000000 1.380521 2.772542 3.614684 6.325666 4.857597 5.917187 4.264272 5.463759 5.648775 2.365109 4.752376 6.855207 5.766996 4.848931 3.761916 5.286678 6.157350 7.256847 6.540634 6.136824 5.214282 0.000000 C6H12N2S2 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 0 164.20759999999996 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s1s2s3;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4096109 0.7165851 0.5439850 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= 4278 NPrTT= 20344 LenC2= 4031 LenP2D= 13569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.91D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1140.67933351393 -1140.72885146992 -0.049517955988 -1140.79690722014 -0.068055750220 -1140.80128064953 -0.004373429389 -1140.82184848253 -0.020567833003 -1140.82488608279 -0.003037600257 -1140.82512316462 -0.000237081830 -1140.82514836910 -0.000025204480 -1140.82514997449 -0.000001605387 -1140.82524230566 -0.000092331175 -1140.82524262632 -0.000000320663 -1140.82524240852 0.000000217799 -1140.82524268603 -0.000000277503 -1140.82524270023 -0.000000014207 -1140.82524270045 -0.000000000218 -1140.82524270046 -0.000000000012 -1140.82524270045 0.000000000011 -1140.82524270 17 1.136970251871e+03 -4.162512855338e+03 1.150379039299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121476. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.33D-15 1.45D-09 XBig12= 2.36D+02 7.57D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 6.94D+01 2.01D+00. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 3.75D-01 8.70D-02. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 2.41D-04 1.64D-03. 36 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 3.08D-08 2.25D-05. 5 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 3.18D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 6.33D-15 1.45D-09 XBig12= 6.04D-16 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 307 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.400 3.872 123.080 5.174 8.223 72.581 240.132 30.834 255.818 21.735 34.979 117.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT678.300S Wed Jun 7 04:58:55 2017 -88.09918 -88.03349 -14.05557 -13.99709 -10.00071 -9.94896 -9.94582 -9.94015 -9.93420 -9.88822 -7.70173 -7.63548 -5.72498 -5.71952 -5.71111 -5.65937 -5.65129 -5.64663 -0.90134 -0.83730 -0.73593 -0.72374 -0.67172 -0.64401 -0.61553 -0.58400 -0.55349 -0.49665 -0.45655 -0.44335 -0.43004 -0.41652 -0.40502 -0.39188 -0.38056 -0.36335 -0.34247 -0.33905 -0.32992 -0.32009 -0.31029 -0.30316 -0.29805 -0.22323 -0.19364 -0.18382 -0.17710 -0.05364 -0.02173 0.02001 0.04806 0.07395 0.07933 0.09343 0.09829 0.11171 0.12230 0.12767 0.13040 0.15384 0.15873 0.16977 0.17676 0.18111 0.18425 0.19150 0.19783 0.21285 0.22215 0.23778 0.25972 0.27381 0.28565 0.30380 0.31865 0.33372 0.33885 0.35731 0.37984 0.38206 0.39691 0.41244 0.41758 0.43953 0.44770 0.46846 0.48688 0.49830 0.52923 0.55784 0.56568 0.57347 0.60208 0.61359 0.64557 0.66598 0.71689 0.73528 0.77176 0.77501 0.81643 0.84095 0.87109 0.90689 0.91256 0.94858 0.97127 0.99291 1.00387 1.02870 1.08420 1.08809 1.10523 1.11772 1.12620 1.15872 1.18267 1.23995 1.29397 1.38499 1.45431 1.47961 5.09327 5.11470 5.14753 5.17676 5.19993 5.20850 7.30555 7.42974 22.39195 22.47412 22.53270 22.59354 22.63386 22.65886 31.46154 31.47995 191.53412 191.67464 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 S S N N C C C C C C H H H H H H H H H H H H -0.016341 0.007199 0.003350 -0.298369 -0.015872 -0.429865 -0.340117 -0.394827 -0.693480 -0.532013 0.249600 0.221830 0.208801 0.242580 0.233602 0.198307 0.224608 0.276259 0.217478 0.236430 0.239974 0.160868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S N N C C C C C C 0.144527 0.007199 0.003350 -0.022110 0.233728 0.000766 0.136065 0.028087 0.000402 -0.532013 0.00000 1.59016704e+00 7.84396793e-01 -9.01291327e-02 1.38400399e+02 3.87232946e+00 1.23079626e+02 5.17388011e+00 8.22281785e+00 7.25814803e+01 -15.1574 -12.9715 -8.3972 0.0028 0.0029 0.0033 36.4717 54.7962 152.7279 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 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 36.4135 54.7495 152.7089 191.8827 207.1630 220.4776 268.5659 305.0737 316.4590 350.2689 371.0040 409.1690 427.5987 476.5391 517.3950 567.8645 611.7635 713.5223 729.6379 829.6444 870.5794 892.1187 896.1053 930.3696 974.5066 1019.8106 1054.5665 1070.6452 1093.9662 1123.8908 1142.7584 1177.8423 1212.2774 1252.5546 1278.9811 1296.7998 1337.4479 1344.5217 1358.3725 1376.0121 1389.4774 1429.4065 1441.3331 1458.3335 1460.1391 1464.8248 1472.0234 1485.7171 2464.7222 2875.0834 2880.2185 2990.5253 3002.1166 3037.6599 3047.7081 3051.6943 3086.5573 3093.8860 3101.8516 3478.6288 3.8044 6.0415 2.6550 5.9891 1.1170 2.4637 4.3516 1.8874 1.4992 2.6490 4.6303 2.9198 2.9935 2.1178 4.1128 5.5622 2.1181 1.9686 2.9845 1.6493 2.7719 2.0621 1.7736 2.2430 1.9902 2.2235 2.0297 1.8596 2.1544 2.2252 2.3387 3.2812 1.2369 1.4398 1.1949 1.4080 1.2640 1.3829 1.3157 1.2447 1.3482 2.4158 1.3498 1.1359 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