Gaussian 09 GINC-KIMIK2027 CBGUSER 000250361 EM64L-G09RevD.01 10-Feb-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 188.16939999999994 0 1 AuxInfo=1/0/N:12,13,9,8,10,11,2,5,3,4,6,7,1/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:21SNN2N2NN2N2C3C3C3C3CCHHHHHHHH/rB:;;;;s1;s1;s2s3;s6s8;s4s7s9;s3s4s5;s2;s5;s2;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23573.inp" -scrdir="/scratch/" chk=000250361.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 4 4 5 5 5 6 7 8 9 12 12 12 13 13 13 6 7 8 12 14 8 11 10 11 11 13 15 9 10 9 10 16 17 18 19 20 21 1.7028 1.7067 1.3692 1.4752 1.0175 1.3475 1.418 1.3793 1.3675 1.3752 1.4741 1.0177 1.3163 1.3321 1.4722 1.5217 1.1076 1.1076 1.1003 1.1067 1.1067 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 12 8 10 11 11 13 1 1 2 2 3 6 6 8 4 4 7 3 3 4 2 2 2 16 16 17 5 5 5 19 19 20 1 2 2 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 12 14 14 11 11 13 15 15 9 10 3 9 9 8 10 10 7 9 9 4 5 5 16 17 18 17 18 18 19 20 21 20 21 21 97.5658 121.7388 119.9616 118.2996 118.0867 116.5812 122.3433 118.9108 118.7459 107.5647 108.4672 120.44 118.4581 121.1019 129.3558 114.6086 116.0355 127.23 120.9763 111.7937 127.2184 116.8943 115.8873 110.8767 110.879 110.2439 106.6888 109.0297 109.0309 111.007 111.0145 109.9231 106.9839 108.9143 108.916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 12 12 14 14 8 8 8 14 14 14 11 11 8 8 11 11 10 10 13 13 15 15 11 11 11 15 15 15 1 1 1 1 2 2 3 3 6 6 8 8 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 6 7 8 8 8 8 12 12 12 12 12 12 8 8 11 11 10 10 11 11 11 11 11 11 13 13 13 13 13 13 9 9 10 10 9 9 9 9 10 10 10 10 9 10 3 9 3 9 16 17 18 16 17 18 2 9 4 5 7 9 3 5 3 4 3 4 19 20 21 19 20 21 8 10 4 9 6 10 6 10 4 7 4 7 -0.0007 0.0011 -0.013 179.9937 -179.9895 0.0172 59.1463 -59.1761 179.9836 -120.8769 120.8007 -0.0396 -179.9896 0.0035 0.007 -179.9809 -179.9928 0.0091 -0.0133 179.9747 -0.0437 179.967 -179.9798 0.0309 59.4336 -59.4289 179.9989 -120.6301 120.5074 -0.0648 179.9991 0.0002 -179.9992 -0.001 -0.012 179.9868 179.9947 -0.0064 179.9989 0.0006 -0.0001 -179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4469 LenP2D= 15225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.48D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00697 0.00712 0.01184 0.01200 0.01229 0.01297 0.01469 0.01717 0.01750 0.01924 0.01941 0.02020 0.02090 0.02100 0.07177 0.07286 0.07409 0.07443 0.14648 0.15299 0.16000 0.16000 0.16000 0.16000 0.16002 0.16092 0.16568 0.21272 0.22004 0.24596 0.25000 0.25000 0.25141 0.25228 0.26969 0.30453 0.32855 0.32856 0.32951 0.32953 0.33569 0.33653 0.33731 0.35092 0.35285 0.35549 0.41072 0.43027 0.44534 0.44745 0.47069 0.50260 0.50890 0.52206 0.55834 0.56522 0.59325 RFO step: Lambda=-2.92826589D-06. 1 2 0.00059266 0.00000034 0.00000028 0.00000003 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 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 3.41008 3.37748 2.57892 2.76937 1.93251 2.54231 2.64543 2.58971 2.57531 2.59405 2.76644 1.92889 2.54278 2.59617 2.76683 2.78733 2.08771 2.08772 2.08164 2.08770 2.08772 2.08337 1.68156 2.14401 2.02985 2.10932 2.05112 2.00674 2.17459 2.00091 2.10769 1.82725 1.85838 2.11286 2.07162 2.09870 2.17710 2.06642 2.03966 2.16091 2.13111 1.99117 2.23904 2.01566 2.02849 1.93414 1.93419 1.90290 1.87602 1.90813 1.90812 1.94362 1.94369 1.89554 1.87766 1.90129 1.90128 0.00002 -0.00001 -0.00003 3.14158 -3.14154 0.00007 1.04022 -1.04100 3.14119 -2.10146 2.10050 -0.00049 -3.14155 0.00002 -0.00004 -3.14150 3.14159 0.00002 0.00002 3.14147 -0.00022 3.14149 -3.14155 0.00016 1.04746 -1.04842 3.14110 -2.09441 2.09289 -0.00077 -3.14159 -0.00001 -3.14157 0.00001 -0.00003 3.14158 3.14158 0.00001 3.14158 0.00000 -0.00003 3.14158 0.00048 -0.00026 -0.00011 0.00009 -0.00009 -0.00013 0.00025 0.00024 0.00006 0.00011 0.00005 -0.00011 -0.00078 -0.00055 0.00018 0.00023 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00005 -0.00004 0.00013 -0.00009 0.00008 0.00002 -0.00006 0.00016 -0.00009 -0.00018 0.00004 0.00011 -0.00019 0.00009 -0.00008 0.00019 -0.00011 -0.00001 0.00002 -0.00001 -0.00009 0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 -0.00001 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 0.00002 -0.00033 -0.00016 0.00005 -0.00006 -0.00021 0.00012 0.00006 0.00001 -0.00028 0.00016 -0.00012 -0.00049 -0.00036 0.00021 0.00062 0.00004 0.00004 -0.00002 0.00006 0.00006 -0.00005 0.00065 -0.00021 0.00050 -0.00029 -0.00012 -0.00019 -0.00054 0.00052 0.00002 -0.00061 -0.00047 0.00007 -0.00018 0.00011 -0.00017 0.00030 -0.00012 -0.00013 -0.00001 0.00014 0.00032 -0.00022 -0.00010 0.00002 0.00002 0.00007 -0.00009 -0.00001 -0.00001 0.00006 0.00006 0.00017 -0.00014 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00005 0.00004 -0.00001 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00208 -0.00035 -0.00019 0.00027 -0.00021 -0.00020 0.00062 0.00059 0.00021 0.00035 0.00009 -0.00023 -0.00115 -0.00076 0.00060 0.00009 0.00001 0.00001 -0.00002 -0.00008 -0.00008 0.00011 -0.00083 -0.00013 0.00071 -0.00059 0.00028 0.00023 -0.00015 0.00087 -0.00073 -0.00014 0.00089 0.00050 -0.00078 0.00028 -0.00009 0.00051 -0.00042 0.00023 0.00019 -0.00042 -0.00056 0.00026 0.00030 0.00005 0.00005 -0.00006 -0.00016 0.00007 0.00006 -0.00021 -0.00020 -0.00007 0.00000 0.00025 0.00025 -0.00006 0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00006 0.00007 0.00001 -0.00005 0.00009 0.00002 -0.00006 -0.00003 0.00014 -0.00028 0.00006 -0.00001 -0.00012 0.00030 0.00020 -0.00017 0.00017 -0.00020 -0.00014 0.00014 0.00000 -0.00011 0.00016 0.00002 -0.00001 0.00006 -0.00009 -0.00003 0.00002 -0.00005 -0.00001 -0.00008 0.00003 -0.00002 0.00010 0.00004 0.00211 -0.00068 -0.00035 0.00032 -0.00027 -0.00041 0.00074 0.00065 0.00023 0.00006 0.00025 -0.00035 -0.00164 -0.00112 0.00081 0.00071 0.00006 0.00006 -0.00003 -0.00001 -0.00001 0.00006 -0.00019 -0.00034 0.00121 -0.00087 0.00016 0.00004 -0.00068 0.00139 -0.00071 -0.00075 0.00041 0.00056 -0.00095 0.00039 -0.00027 0.00081 -0.00054 0.00010 0.00018 -0.00028 -0.00023 0.00004 0.00020 0.00007 0.00007 0.00000 -0.00025 0.00006 0.00006 -0.00015 -0.00014 0.00010 -0.00014 0.00017 0.00017 -0.00006 0.00005 0.00003 0.00001 0.00002 -0.00001 -0.00011 0.00012 0.00001 -0.00009 0.00014 0.00003 -0.00006 -0.00003 0.00013 -0.00025 0.00005 -0.00001 -0.00011 0.00027 0.00019 -0.00014 0.00015 -0.00018 -0.00020 0.00017 -0.00001 -0.00016 0.00021 0.00003 -0.00001 0.00006 -0.00008 -0.00003 0.00002 -0.00004 0.00000 -0.00007 0.00003 -0.00002 0.00009 0.00004 3.41219 3.37680 2.57857 2.76969 1.93224 2.54190 2.64617 2.59036 2.57554 2.59411 2.76670 1.92855 2.54114 2.59505 2.76764 2.78804 2.08776 2.08777 2.08161 2.08768 2.08771 2.08342 1.68137 2.14367 2.03106 2.10845 2.05129 2.00678 2.17391 2.00230 2.10698 1.82651 1.85879 2.11343 2.07067 2.09909 2.17684 2.06723 2.03912 2.16101 2.13129 1.99088 2.23881 2.01569 2.02869 1.93421 1.93426 1.90290 1.87576 1.90818 1.90817 1.94348 1.94355 1.89564 1.87752 1.90146 1.90145 -0.00005 0.00004 0.00000 3.14158 -3.14153 0.00006 1.04011 -1.04088 3.14120 -2.10155 2.10064 -0.00047 3.14158 -0.00001 0.00009 3.14144 -3.14155 0.00001 -0.00009 -3.14144 -0.00003 3.14135 -3.14140 -0.00002 1.04727 -1.04825 3.14109 -2.09456 2.09311 -0.00074 3.14159 0.00004 3.14154 -0.00002 0.00000 3.14154 3.14158 -0.00006 -3.14158 -0.00002 0.00006 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000781 0.000132 0.002719 0.000593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.644102e-06 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 2 2 3 3 4 4 5 5 5 6 7 8 9 12 12 12 13 13 13 6 7 8 12 14 8 11 10 11 11 13 15 9 10 9 10 16 17 18 19 20 21 1.8045 1.7873 1.3647 1.4655 1.0226 1.3453 1.3999 1.3704 1.3628 1.3727 1.4639 1.0207 1.3456 1.3738 1.4641 1.475 1.1048 1.1048 1.1016 1.1048 1.1048 1.1025 -DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 6 8 8 12 8 10 11 11 13 1 1 2 2 3 6 6 8 4 4 7 3 3 4 2 2 2 16 16 17 5 5 5 19 19 20 1 2 2 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 12 14 14 11 11 13 15 15 9 10 3 9 9 8 10 10 7 9 9 4 5 5 16 17 18 17 18 18 19 20 21 20 21 21 96.346 122.843 116.3016 120.8554 117.5206 114.9778 124.5949 114.6436 120.7615 104.694 106.4773 121.0582 118.6952 120.2466 124.7389 118.3973 116.8639 123.811 122.1036 114.0854 128.2876 115.4886 116.2238 110.8182 110.8209 109.0283 107.4878 109.3276 109.3271 111.3614 111.3651 108.6067 107.582 108.9358 108.9354 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 7 6 12 12 14 14 8 8 8 14 14 14 11 11 8 8 11 11 10 10 13 13 15 15 11 11 11 15 15 15 1 1 1 1 2 2 3 3 6 6 8 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 6 7 8 8 8 8 12 12 12 12 12 12 8 8 11 11 10 10 11 11 11 11 11 11 13 13 13 13 13 13 9 9 10 10 9 9 9 9 10 10 10 9 10 3 9 3 9 16 17 18 16 17 18 2 9 4 5 7 9 3 5 3 4 3 4 19 20 21 19 20 21 8 10 4 9 6 10 6 10 4 7 4 0.0009 -0.0008 -0.0019 179.9991 -179.9971 0.0039 59.6 -59.6452 179.9769 -120.405 120.3498 -0.0281 180.0023 0.0013 -0.0023 180.0056 -180.0001 0.001 0.001 -180.0069 -0.0126 179.9942 -179.9977 0.0092 60.0152 -60.0703 179.9716 -120.0006 119.9139 -0.0442 180.0002 -0.0008 180.0015 0.0004 -0.0015 179.9995 179.9995 0.0005 -180.0008 0.0003 -0.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.16939999999994 AuxInfo=1/0/N:12,13,9,8,10,11,2,5,3,4,6,7,1/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:21SNN2N2NN2N2C3C3C3C3CCHHHHHHHH/rB:;;;;s1;s1;s2s3;s6s8;s4s7s9;s3s4s5;s2;s5;s2;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613543 0.000000 4.835699 2.357950 0.000000 3.835607 4.250382 2.495247 0.000000 6.037854 4.738113 2.380297 2.324467 0.000000 1.702786 2.965161 3.705912 3.658986 5.457849 0.000000 1.706749 4.805829 4.166275 2.429073 4.748321 2.564715 0.000000 3.907092 1.369151 1.347543 2.881249 3.603650 2.521435 3.693368 0.000000 2.446383 2.441928 2.456193 2.525624 4.150670 1.316259 2.365444 1.472217 0.000000 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5.214193 4.194929 1.104767 4.485743 2.903707 5.787787 0.000000 6.541509 2.125826 2.859977 5.239870 4.793891 4.868533 6.452227 2.817002 4.187546 5.214547 4.195583 1.104774 4.486569 2.903483 5.788506 1.781734 0.000000 6.599518 2.100887 3.927583 6.182313 6.125680 4.799583 6.922696 3.371217 4.531680 5.838953 5.321391 1.101558 5.940074 2.354797 7.109771 1.799860 1.799860 0.000000 7.441374 4.751622 2.816464 4.113478 2.131155 6.408790 6.382631 4.087855 5.130377 5.076614 2.858894 4.482362 1.104762 5.743907 2.904285 4.268359 3.879480 5.510797 0.000000 7.441916 4.752741 2.817403 4.113685 2.131209 6.409560 6.382962 4.088809 5.131105 5.077041 2.859296 4.483620 1.104774 5.745004 2.903928 3.879875 4.270581 5.511905 1.782803 0.000000 8.161221 6.087690 3.883067 4.410944 2.094870 7.390140 6.830987 5.226720 6.049455 5.639252 3.385915 5.935978 1.102470 7.067377 2.343779 5.508293 5.508898 6.992101 1.796223 1.796229 0.000000 1.0797511 0.5324864 0.3582364 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4460 LenP2D= 15207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.43D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -958.892421114229 -958.906583518928 -0.014162404699 -958.799540370801 0.107043148128 -958.862625245632 -0.063084874831 -959.154000040192 -0.291374794559 -959.151204272606 0.002795767586 -959.172161417222 -0.020957144616 -959.176628499416 -0.004467082195 -959.177004793210 -0.000376293793 -959.177037775706 -0.000032982497 -959.177044280835 -0.000006505129 -959.177158104075 -0.000113823240 -959.177158001857 0.000000102218 -959.177158214422 -0.000000212564 -959.177158291384 -0.000000076962 -959.177158334386 -0.000000043002 -959.177158339019 -0.000000004633 -959.177158339224 -0.000000000205 -959.177158339230 -0.000000000006 -959.177158339260 -0.000000000030 -959.177158339 20 9.558026451853e+02 -3.988078056874e+03 1.205933832579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60560349e+00 -1.58668142e+00 1.45021227e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.048688803 0.005110847 -0.000001884 0.013239574 -0.004478277 -0.000009859 0.001408105 0.010662070 0.000001281 -0.002748020 0.000893786 -0.000004266 0.011806510 -0.013740142 0.000027762 0.004625329 -0.045505652 -0.000009373 -0.003453966 0.038448515 0.000007505 -0.009936768 -0.000736558 0.000012725 0.031080815 0.029812673 0.000005275 0.038499645 -0.029016742 0.000003852 -0.015966675 -0.000926375 -0.000024117 0.002436567 0.004608263 0.000007353 -0.002821547 -0.003661109 -0.000021303 -0.005696467 0.004022723 0.000001558 -0.007264628 0.000535854 -0.000003604 -0.001617107 -0.000074551 -0.000860936 -0.001611691 -0.000074087 0.000855934 -0.002591209 -0.000350562 -0.000000273 0.000057465 0.001134139 0.000647539 0.000057070 0.001126782 -0.000634414 -0.000814199 0.002208403 -0.000000755 0.048688803 0.013412509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.188233060102 -959.188243859623 -0.000010799521 -959.188236517893 0.000007341730 -959.188245283141 -0.000008765248 -959.188247377287 -0.000002094146 -959.188247422577 -0.000000045289 -959.188247427595 -0.000000005018 -959.188247429289 -0.000000001695 -959.188247429397 -0.000000000107 -959.188247429414 -0.000000000017 -959.188247429410 0.000000000003 -959.188247429 11 9.556247527515e+02 -3.980114462943e+03 1.202088374835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.157955 -14.051128 -14.050824 -14.030830 -14.029181 -14.006462 -13.988701 -10.009748 -10.009703 -9.980350 -9.967639 -9.944858 -9.934457 -7.756610 -5.780197 -5.774134 -5.767377 -0.942286 -0.907999 -0.894707 -0.840314 -0.821968 -0.793001 -0.710748 -0.664584 -0.648319 -0.608546 -0.579994 -0.550360 -0.518554 -0.505473 -0.457737 -0.445047 -0.430316 -0.422080 -0.415074 -0.405481 -0.391884 -0.372370 -0.359264 -0.349028 -0.348346 -0.329020 -0.298693 -0.274273 -0.261044 -0.258483 -0.246170 -0.222251 -0.205081 -0.188284 -0.117953 -0.051614 -0.030013 -0.024689 -0.011620 0.056670 0.065044 0.079096 0.092304 0.093775 0.113821 0.120587 0.154034 0.165870 0.167590 0.172480 0.177140 0.183043 0.203215 0.211328 0.216262 0.235073 0.237502 0.247489 0.263559 0.269681 0.289271 0.290599 0.307477 0.313721 0.317247 0.323859 0.341007 0.355193 0.360401 0.381949 0.391703 0.411360 0.419867 0.431972 0.434914 0.444342 0.477828 0.483227 0.501694 0.507438 0.520558 0.537183 0.540114 0.558249 0.559690 0.585986 0.594132 0.619613 0.628780 0.629584 0.680278 0.689402 0.702281 0.706012 0.719663 0.733360 0.775525 0.813279 0.822666 0.845958 0.866540 0.879803 0.923952 0.949650 1.018356 1.040008 1.054775 1.056340 1.062515 1.085565 1.106685 1.158657 1.187130 1.227816 1.338558 1.359169 1.384026 1.391115 1.491041 1.534207 5.037137 5.088452 5.123756 7.267471 22.318441 22.447507 22.524938 22.539486 22.564554 22.654826 31.457227 31.477547 31.484515 31.496864 31.555099 31.565916 191.490045 121.096234 22.047077 22.045676 22.045916 22.046707 22.045388 22.045813 15.957997 15.955929 15.954265 15.951281 15.958207 15.958422 18.395677 17.457242 17.463068 17.474644 1.802376 1.905864 1.916946 1.956989 2.086808 2.151408 1.969595 1.678803 1.873813 1.759033 1.816901 1.836809 1.605386 1.519991 1.717768 1.716419 1.082471 1.610476 1.785734 1.073604 1.113175 1.125341 1.235627 2.179205 1.332140 1.312294 1.949569 1.574990 1.937139 1.750088 2.007046 1.732150 1.933080 1.863796 2.030999 2.480868 1.990363 1.952881 2.676866 1.507568 1.344006 1.372543 2.274900 1.271704 1.210620 1.208375 1.365172 1.042234 1.850011 1.498350 0.982859 1.675399 2.295012 1.244184 1.938935 1.333823 1.803514 1.938046 1.269973 1.983654 1.787522 1.538955 1.979753 2.065403 2.090348 2.002027 1.414020 1.459246 2.129765 2.362609 2.611324 2.360736 2.502030 1.559118 2.726549 2.472631 2.398566 2.022616 2.364341 2.083133 2.460637 3.152184 2.646059 2.037827 2.852479 2.211828 2.394315 2.071537 2.062558 2.509342 2.311587 2.208581 2.688173 2.209145 2.065329 2.238895 2.399816 2.484639 2.817940 2.875295 2.929172 2.751612 2.859108 2.706807 2.680499 2.506334 2.501089 2.706285 2.677764 2.768453 2.863288 2.762097 2.721716 2.746055 3.822229 4.175729 4.095870 3.874242 4.152638 4.146883 13.828122 13.878325 13.847452 29.664191 57.416005 57.402136 57.392483 57.392079 57.404439 57.387405 80.068333 80.072535 80.067265 80.066502 80.072802 80.068554 495.093450 9.556247527515D+02 PT604.600S 2018-02-10T15:00:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N N N N N C C C C C C H H H H H H H H 0.583301 -0.360391 -0.098816 -0.026601 -0.329415 -0.418216 -0.401090 0.236084 -0.115182 0.032032 0.004927 -0.605111 -0.603567 0.347028 0.334410 0.250893 0.250866 0.217384 0.243885 0.243838 0.213740 0.00000 -14.00646 -13.98870 -10.00975 -10.00970 -9.98035 -9.96764 -9.94486 -9.93446 -7.75661 -5.78020 -5.77413 -5.76738 -0.94229 -0.90800 -0.89471 -0.84031 -0.82197 -0.79300 -0.71075 -0.66458 -0.64832 -0.60855 -0.57999 -0.55036 -0.51855 -0.50547 -0.45774 -0.44505 -0.43032 -0.42208 -0.41507 -0.40548 -0.39188 -0.37237 -0.35926 -0.34903 -0.34835 -0.32902 -0.29869 -0.27427 -0.26104 -0.25848 -0.24617 -0.22225 -0.20508 -0.18828 -0.11795 -0.05161 -0.03001 -0.02469 -0.01162 0.05667 0.06504 0.07910 0.09230 0.09377 0.11382 0.12059 0.15403 0.16587 0.16759 0.17248 0.17714 0.18304 0.20322 0.21133 0.21626 0.23507 0.23750 0.24749 0.26356 0.26968 0.28927 0.29060 0.30748 0.31372 0.31725 0.32386 0.34101 0.35519 0.36040 0.38195 0.39170 0.41136 0.41987 0.43197 0.43491 0.44434 0.47783 0.48323 0.50169 0.50744 0.52056 0.53718 0.54011 0.55825 0.55969 0.58599 0.59413 0.61961 0.62878 0.62958 0.68028 0.68940 0.70228 0.70601 0.71966 0.73336 0.77552 0.81328 0.82267 0.84596 0.86654 0.87980 0.92395 0.94965 1.01836 1.04001 1.05477 1.05634 1.06251 1.08557 1.10669 1.15866 1.18713 1.22782 1.33856 1.35917 1.38403 1.39112 1.49104 1.53421 5.03714 5.08845 5.12376 7.26747 22.31844 22.44751 22.52494 22.53949 22.56455 22.65483 31.45723 31.47755 31.48451 31.49686 31.55510 31.56592 191.49005 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 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5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74124 1.22704 0.98102 1.00505 1.14617 0.82650 1.79723 1.78548 1.80722 0.21041 0.21303 0.20950 0.69210 0.53235 0.81004 0.47734 0.22440 0.83433 1.15910 0.83121 0.82137 0.71704 0.98652 0.96083 1.17329 0.13369 0.11889 0.45612 1.15962 0.83044 0.87475 0.73647 1.09168 0.94081 0.93229 0.21265 -0.02316 0.33227 1.15965 0.83045 0.87724 0.72563 0.88752 1.11712 0.95514 -0.12865 0.29081 0.31403 1.15910 0.83124 0.82278 0.69931 0.94896 0.98637 1.18589 0.06428 0.16540 0.46410 1.16020 0.82985 0.90376 0.94963 0.89148 1.02920 0.85613 0.13244 0.31650 0.33562 1.16024 0.82977 0.91280 0.95300 0.87604 0.98640 0.90082 0.11744 0.29381 0.35166 1.17439 0.81406 0.78048 0.23048 0.91011 0.86831 0.78181 0.09921 -0.06585 0.17722 1.17430 0.81392 0.76654 0.36680 0.87251 0.91498 0.82141 -0.02656 0.14857 0.23621 1.17439 0.81404 0.78088 0.25255 0.87749 0.88027 0.81168 -0.12058 0.24794 0.21337 1.17443 0.81436 0.78265 0.24722 0.87969 0.86263 0.79110 0.03652 0.21342 0.20095 1.17425 0.81443 0.73568 0.68905 0.82150 0.89985 0.96721 0.10601 0.17004 0.22644 1.17425 0.81444 0.73566 0.68013 0.78910 0.93285 0.96419 0.10398 0.17698 0.22893 0.48554 0.16190 0.48899 0.17638 0.50814 0.24091 0.50814 0.24093 0.51168 0.27034 0.50964 0.24637 0.50965 0.24641 0.51231 0.27428 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N N N N N C C C C C C H H H H H H H H 0.479550 -0.358059 -0.087822 -0.028942 -0.327439 -0.404794 -0.381995 0.229786 -0.088692 0.067958 -0.002963 -0.604466 -0.600514 0.352565 0.334624 0.250954 0.250928 0.217978 0.243985 0.243942 0.213415 0.00000 1.70421639e+00 -1.56903725e+00 -6.68218482e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3317 -3.9881 -0.0002 5.8880 -75.4203 -76.7986 -84.2285 7.3425 0.0013 0.0017 3.3955 2.0172 -5.4127 7.3425 0.0013 0.0017 90.2017 -47.3703 0.0103 58.7925 17.2652 0.0064 17.6175 1.2940 -0.0012 0.0052 -2325.4654 -1130.3426 -99.3551 82.8369 -0.0436 71.5044 -0.0484 -0.0503 -0.0644 -605.1287 -440.6146 -245.5546 -0.0175 -0.0141 -2.8025 0 -959.1882474 5.334E-9 2.681E-4 2.5244803,1.4997108,-4.0241912,5.4589514,0.000961,0.0012465 C01 [X(C6H8N6S1)] 1.7042164 -1.5690373 -0.0000668 @ -0.000150554 0.000593107 -0.000001492 -0.000383947 0.000219719 -0.000001293 -0.000189256 -0.000294185 0.000003693 0.000106722 0.000110479 0.000002196 -0.000141054 0.000217650 0.000006552 0.001073162 -0.000178199 0.000001375 0.000340540 -0.000454564 0.000000721 0.000522176 -0.000048113 0.000002331 -0.001102113 -0.000454028 -0.000002303 -0.000567063 0.000336495 0.000003607 0.000094751 0.000155897 -0.000015280 0.000044507 -0.000081856 0.000000378 0.000098755 -0.000035575 -0.000000315 0.000134950 -0.000059941 0.000000129 0.000137932 -0.000093385 -0.000000474 0.000018491 0.000009055 -0.000004384 0.000018421 0.000009125 0.000004495 -0.000006137 0.000008374 -0.000000204 -0.000026688 0.000002449 0.000016254 -0.000026092 0.000002470 -0.000016369 0.000002497 0.000035026 0.000000383 188.16939999999994 AuxInfo=1/0/N:12,13,9,8,10,11,2,5,3,4,6,7,1/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:21SNN2N2NN2N2C3C3C3C3CCHHHHHHHH/rB:;;;;s1;s1;s2s3;s6s8;s4s7s9;s3s4s5;s2;s5;s2;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000250361 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H8N6S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.16939999999994 0 1 AuxInfo=1/0/N:12,13,9,8,10,11,2,5,3,4,6,7,1/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:21SNN2N2NN2N2C3C3C3C3CCHHHHHHHH/rB:;;;;s1;s1;s2s3;s6s8;s4s7s9;s3s4s5;s2;s5;s2;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23988.inp" -scrdir="/scratch/" chk=000250361-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001135 0.000268 0.002880 0.000971 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.707225e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.2130934002 154 356 154 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 188.16939999999994 AuxInfo=1/0/N:12,13,9,8,10,11,2,5,3,4,6,7,1/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:21SNN2N2NN2N2C3C3C3C3CCHHHHHHHH/rB:;;;;s1;s1;s2s3;s6s8;s4s7s9;s3s4s5;s2;s5;s2;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.636071 0.000000 4.890359 2.359395 0.000000 3.888989 4.233136 2.486177 0.000000 6.084688 4.704029 2.344771 2.322673 0.000000 1.804538 2.887619 3.688271 3.685218 5.445888 0.000000 1.787287 4.824375 4.181451 2.420900 4.739288 2.676516 0.000000 3.956251 1.364708 1.345331 2.868589 3.569243 2.489903 3.718959 0.000000 2.509738 2.434123 2.436813 2.490410 4.102181 1.345583 2.391016 1.464144 0.000000 2.544546 3.751813 2.812526 1.370415 3.551277 2.423633 1.373834 2.504207 1.474993 0.000000 4.786102 3.616703 1.399899 1.362794 1.372711 4.073185 3.604900 2.347357 2.729802 2.304884 0.000000 6.097874 1.465485 2.854653 5.189176 5.024633 4.352297 6.172221 2.485837 3.810779 4.990043 4.254004 0.000000 7.284767 4.985326 2.806922 3.710451 1.463938 6.388735 6.087818 4.152156 5.060843 4.815596 2.511850 4.869193 0.000000 4.284068 1.022641 3.254446 4.764752 5.573584 2.480138 4.851844 2.035926 2.547501 4.007914 4.383273 2.175015 5.967048 0.000000 6.307404 5.586287 3.250515 2.418547 1.020727 5.946799 4.766758 4.363528 4.636534 3.779906 2.023539 6.011282 2.171070 6.397099 0.000000 6.541443 2.125788 2.859340 5.239338 4.793178 4.868530 6.451959 2.816672 4.187333 5.214194 4.194929 1.104768 4.485743 2.903707 5.787788 0.000000 6.541509 2.125825 2.859977 5.239870 4.793891 4.868533 6.452226 2.817002 4.187545 5.214547 4.195582 1.104774 4.486569 2.903483 5.788505 1.781734 0.000000 6.599519 2.100886 3.927583 6.182312 6.125680 4.799583 6.922695 3.371216 4.531679 5.838953 5.321391 1.101558 5.940073 2.354797 7.109771 1.799860 1.799860 0.000000 7.441375 4.751622 2.816465 4.113478 2.131155 6.408790 6.382632 4.087856 5.130377 5.076614 2.858894 4.482363 1.104762 5.743908 2.904285 4.268360 3.879480 5.510797 0.000000 7.441916 4.752740 2.817403 4.113685 2.131209 6.409559 6.382962 4.088809 5.131104 5.077040 2.859295 4.483620 1.104775 5.745003 2.903928 3.879875 4.270581 5.511904 1.782803 0.000000 8.161221 6.087690 3.883067 4.410945 2.094869 7.390140 6.830987 5.226721 6.049455 5.639252 3.385914 5.935979 1.102470 7.067377 2.343780 5.508293 5.508898 6.992101 1.796223 1.796230 0.000000 C6H8N6S 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 0 188.16939999999994 AuxInfo=1/0/N:12,13,9,8,10,11,2,5,3,4,6,7,1/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:21SNN2N2NN2N2C3C3C3C3CCHHHHHHHH/rB:;;;;s1;s1;s2s3;s6s8;s4s7s9;s3s4s5;s2;s5;s2;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0797511 0.5324864 0.3582364 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= 4851 NPrTT= 24606 LenC2= 4460 LenP2D= 15207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.43D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -958.903373140000 -958.892669214053 0.010703925947 -958.715735739613 0.176933474440 -958.849870930651 -0.134135191039 -959.162469491216 -0.312598560565 -959.163384033650 -0.000914542434 -959.182098626951 -0.018714593300 -959.187306273824 -0.005207646873 -959.187990694396 -0.000684420572 -959.188040145409 -0.000049451014 -959.188049995574 -0.000009850164 -959.188248170534 -0.000198174960 -959.188246831419 0.000001339115 -959.188248531733 -0.000001700314 -959.188248362306 0.000000169427 -959.188248546246 -0.000000183940 -959.188248568659 -0.000000022413 -959.188248569218 -0.000000000559 -959.188248569267 -0.000000000048 -959.188248569271 -0.000000000004 -959.188248569 20 9.556247346217e+02 -3.980114463534e+03 1.202088386942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096375. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 1.05D+03 2.51D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 4.10D+02 5.52D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 1.50D+00 1.90D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 3.46D-03 1.40D-02. 50 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 1.86D-06 1.66D-04. 13 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 1.84D-10 1.37D-06. 2 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 1.50D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.688 0.347 144.287 -0.007 -0.010 57.817 527.979 -21.495 353.660 -0.016 -0.029 88.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT810.900S 2018-02-10T15:03:48.000+01:00 -88.15795 -14.05113 -14.05082 -14.03083 -14.02918 -14.00646 -13.98870 -10.00975 -10.00970 -9.98035 -9.96764 -9.94486 -9.93446 -7.75661 -5.78020 -5.77413 -5.76738 -0.94229 -0.90800 -0.89471 -0.84031 -0.82197 -0.79300 -0.71075 -0.66458 -0.64832 -0.60855 -0.57999 -0.55036 -0.51855 -0.50547 -0.45774 -0.44505 -0.43032 -0.42208 -0.41507 -0.40548 -0.39188 -0.37237 -0.35926 -0.34903 -0.34835 -0.32902 -0.29869 -0.27427 -0.26104 -0.25848 -0.24617 -0.22225 -0.20508 -0.18828 -0.11795 -0.05161 -0.03001 -0.02469 -0.01162 0.05667 0.06504 0.07909 0.09230 0.09378 0.11382 0.12059 0.15403 0.16587 0.16759 0.17247 0.17714 0.18305 0.20322 0.21133 0.21626 0.23507 0.23750 0.24749 0.26356 0.26968 0.28927 0.29059 0.30748 0.31372 0.31725 0.32386 0.34101 0.35519 0.36040 0.38195 0.39170 0.41136 0.41987 0.43197 0.43491 0.44434 0.47783 0.48323 0.50170 0.50744 0.52056 0.53718 0.54011 0.55825 0.55969 0.58598 0.59413 0.61961 0.62878 0.62959 0.68028 0.68941 0.70228 0.70601 0.71966 0.73336 0.77553 0.81328 0.82267 0.84596 0.86654 0.87981 0.92396 0.94965 1.01836 1.04001 1.05478 1.05634 1.06251 1.08557 1.10669 1.15866 1.18713 1.22782 1.33856 1.35917 1.38403 1.39111 1.49104 1.53420 5.03713 5.08845 5.12375 7.26747 22.31844 22.44751 22.52494 22.53949 22.56455 22.65483 31.45723 31.47755 31.48452 31.49686 31.55510 31.56592 191.49005 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 S N N N N N N C C C C C C H H H H H H H H 0.479556 -0.358051 -0.087817 -0.028940 -0.327449 -0.404794 -0.381997 0.229785 -0.088699 0.067953 -0.002957 -0.604496 -0.600498 0.352565 0.334626 0.250959 0.250933 0.217985 0.243985 0.243941 0.213411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N N N N N C C C C C C 0.479556 -0.005486 -0.087817 -0.028940 0.007177 -0.404794 -0.381997 0.229785 -0.088699 0.067953 -0.002957 0.115380 0.100839 0.00000 -1.72384627e+00 1.54740152e+00 -6.80693152e-05 2.08688165e+02 3.47154557e-01 1.44286551e+02 -7.11490748e-03 -1.04524107e-02 5.78170119e+01 -8.8494 -0.0008 0.0015 0.0025 7.8322 9.7160 52.9891 66.3644 77.2653 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 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 52.8459 66.2379 77.2319 108.2148 138.3365 163.1590 190.6657 204.9289 233.4529 301.6817 314.3540 380.9848 435.0960 472.4866 490.4847 568.6456 573.2740 587.4257 597.5855 653.1468 668.7861 697.9187 717.6720 732.6667 788.0781 794.5314 952.9389 994.7553 1073.2683 1122.6148 1123.0824 1135.4214 1172.3425 1184.9392 1253.1770 1322.9514 1337.9995 1382.2141 1415.5954 1433.1694 1448.3397 1456.4494 1457.9067 1458.7088 1487.9408 1491.6016 1543.9421 1567.4038 1598.5795 2986.1143 2990.8161 3064.2644 3069.4297 3104.4605 3115.6036 3546.2417 3574.7791 1.1715 1.0274 3.2560 4.3037 3.0690 3.8414 4.3696 8.0952 4.6520 4.3680 12.6771 6.4895 7.8403 12.2477 9.9281 1.1914 8.1340 1.1156 6.4872 10.0194 6.8481 13.8001 9.8212 6.8168 12.9562 11.8958 3.7004 5.9159 1.8257 1.2806 1.2869 5.4511 2.0234 2.4532 4.5476 3.5319 4.5754 6.2844 1.7753 1.3607 2.3721 1.0403 1.3808 1.0412 1.1047 1.0652 2.9948 4.7232 6.0223 1.0343 1.0345 1.1012 1.1008 1.1006 1.1012 1.0782 1.0772 0.0019 0.0027 0.0114 0.0297 0.0346 0.0603 0.0936 0.2003 0.1494 0.2342 0.7381 0.5550 0.8745 1.6110 1.4072 0.2270 1.5750 0.2268 1.3649 2.5183 1.8047 3.9604 2.9804 2.1560 4.7410 4.4245 1.9798 3.4491 1.2390 0.9509 0.9564 4.1404 1.6385 2.0294 4.2078 3.6420 4.8261 7.0740 2.0960 1.6467 2.9317 1.3002 1.7292 1.3053 1.4411 1.3963 4.2061 6.8367 9.0673 5.4340 5.4520 6.0922 6.1107 6.2498 6.2979 7.9892 8.1105 0.8277 0.0003 1.9280 4.3363 1.3839 0.0885 1.1810 5.6498 0.0191 1.0665 0.0069 7.5409 12.5464 24.9151 0.1422 142.0262 7.1287 52.5533 0.1059 8.9256 4.4036 46.0449 23.7515 2.3769 0.1477 11.2128 4.3171 5.0544 36.0697 0.3097 3.1929 2.4046 4.3754 4.5281 1.5176 25.9214 45.7619 37.1663 170.5448 46.1678 62.5636 4.3164 43.7293 25.2003 9.9546 5.2746 142.4937 875.5962 367.1274 70.6960 55.6073 33.7851 24.8288 29.6571 18.2589 76.7998 87.5707 16 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 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