Gaussian 09 GINC-KIMIK2076 CBGUSER 000236663 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.17469999999997 0 1 AuxInfo=1/0/N:12,9,10,7,8,11,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20SN2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s2s4;s1s4;s4;s5;s7;s8s9;s3s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13675.inp" -scrdir="/scratch/" chk=000236663.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 11 12 12 12 6 12 3 5 11 5 6 7 8 11 9 13 10 14 10 15 16 17 18 19 20 1.7445 1.8008 1.2627 1.4112 1.4029 1.4249 1.4354 1.4263 1.4266 1.3764 1.3757 1.0914 1.3738 1.0922 1.4243 1.0907 1.0903 1.0914 1.1009 1.0969 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 2 5 5 6 2 2 4 1 1 4 4 4 9 5 5 10 7 7 10 8 8 9 3 3 6 1 1 1 18 18 19 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 5 11 6 7 7 4 8 8 4 11 11 9 13 13 10 14 14 10 15 15 9 16 16 6 17 17 18 19 20 19 20 20 105.7075 121.3384 121.7851 116.3474 118.5102 125.1423 120.5201 118.9264 120.5535 116.5377 124.4811 118.9812 120.0383 119.8887 120.073 119.3534 118.4972 122.1494 121.0558 120.4012 118.543 120.4887 120.7089 118.8024 121.0279 114.3333 124.6389 107.1106 112.5187 112.5312 107.7142 107.6988 109.0277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 5 3 3 2 2 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 1 1 4 4 4 4 13 13 5 5 14 14 7 7 15 15 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 12 12 12 3 5 5 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 4 11 18 19 20 11 4 8 6 17 2 8 2 8 1 11 1 11 9 13 9 13 10 14 10 14 3 17 3 17 10 15 10 15 9 16 9 16 8 16 8 16 179.9432 -0.0434 -179.9661 61.8523 -61.7962 -0.017 0.0071 -179.995 0.007 -179.9989 0.0122 -179.9856 -179.9882 0.014 179.9913 -0.0214 -0.0083 179.979 -0.0156 179.9798 179.984 -0.0206 179.997 -0.0029 -0.0051 179.9949 179.9993 0.0057 0.013 -179.9805 0.0084 -179.9893 -179.987 0.0153 -0.0024 179.9997 179.9975 -0.0004 0.0007 179.9987 179.9985 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 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= 21596 LenC2= 4011 LenP2D= 13891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.98D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.01106 0.01690 0.01691 0.01723 0.01817 0.01934 0.01951 0.02008 0.02086 0.02098 0.02135 0.02161 0.02251 0.02304 0.09749 0.10436 0.12889 0.16000 0.16000 0.16000 0.16000 0.16001 0.16023 0.16249 0.20466 0.22011 0.22653 0.23599 0.24608 0.25002 0.25102 0.25165 0.26049 0.30641 0.33529 0.33911 0.34030 0.34562 0.34634 0.34656 0.34733 0.34791 0.35654 0.38237 0.39495 0.40647 0.40971 0.42322 0.44146 0.48166 0.49067 0.50253 0.61382 RFO step: Lambda=-2.16060617D-05. 1 2 3 0.00223101 0.00000315 0.00000000 0.00000341 0.00000167 0.00000167 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.45261 3.55153 2.53862 2.66000 2.64136 2.73192 2.72639 2.70257 2.70100 2.64650 2.64366 2.07046 2.64045 2.06806 2.70454 2.07024 2.06945 2.06318 2.07965 2.08008 2.08010 1.78205 2.07011 2.09977 2.02716 2.07426 2.18177 2.15566 2.03439 2.09314 2.06806 2.16768 2.04745 2.09813 2.08999 2.09507 2.09591 2.05050 2.13678 2.10826 2.08948 2.08544 2.09668 2.09783 2.08867 2.16624 1.96876 2.14819 1.83366 1.93021 1.93001 1.91476 1.91442 1.93801 3.13752 -0.00415 -3.13477 1.08361 -1.07046 0.00071 0.00027 3.14151 -0.00078 3.14118 -0.00118 3.14078 3.14047 -0.00076 -3.14059 0.00108 0.00095 -3.14057 0.00035 -3.14122 -3.14119 0.00043 -3.14055 0.00071 0.00071 -3.14122 3.14149 -0.00050 -0.00018 3.14101 0.00013 -3.14157 -3.14149 -0.00001 -0.00022 3.14107 -3.14146 -0.00016 -0.00020 -3.14150 3.14151 0.00020 -0.00134 -0.00013 0.00096 -0.00146 -0.00153 0.00041 -0.00113 0.00022 0.00049 0.00033 -0.00095 -0.00004 -0.00096 -0.00004 0.00034 -0.00008 -0.00004 0.00002 -0.00007 -0.00013 -0.00011 0.00003 0.00020 -0.00018 -0.00026 0.00003 0.00023 -0.00002 0.00037 -0.00035 -0.00015 -0.00025 0.00040 0.00000 -0.00003 0.00003 0.00003 0.00002 -0.00005 0.00007 0.00004 -0.00011 0.00021 -0.00005 -0.00017 -0.00014 0.00033 -0.00019 -0.00024 0.00006 0.00003 0.00001 0.00004 0.00008 0.00001 0.00001 0.00000 0.00009 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00000 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 0.00171 0.00385 0.00404 -0.00245 -0.00260 0.00088 -0.00128 0.00008 0.00091 0.00017 -0.00054 -0.00020 -0.00069 -0.00005 -0.00023 -0.00012 -0.00019 0.00022 -0.00039 -0.00070 -0.00070 0.00117 -0.00038 -0.00011 -0.00045 -0.00024 0.00070 0.00029 0.00029 -0.00059 0.00000 -0.00098 0.00098 0.00044 -0.00012 -0.00032 0.00027 0.00011 -0.00038 -0.00006 -0.00038 0.00044 0.00018 -0.00050 0.00032 -0.00033 0.00076 -0.00043 -0.00068 -0.00201 -0.00207 0.00132 0.00119 0.00217 -0.00110 -0.00105 0.00002 -0.00012 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00010 -0.00008 -0.00005 -0.00002 0.00000 0.00015 0.00011 0.00009 0.00005 0.00000 0.00000 0.00006 0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00013 -0.00022 -0.00008 -0.00017 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00484 -0.00157 0.00026 -0.00252 -0.00258 0.00112 -0.00255 0.00069 0.00097 0.00109 -0.00165 0.00008 -0.00154 -0.00006 0.00111 -0.00013 0.00007 -0.00008 -0.00002 0.00006 0.00012 -0.00130 0.00095 -0.00093 -0.00119 0.00071 0.00048 0.00019 0.00097 -0.00116 -0.00035 -0.00061 0.00096 -0.00032 -0.00012 0.00044 0.00017 -0.00009 -0.00008 -0.00003 0.00066 -0.00063 0.00063 0.00024 -0.00088 0.00002 0.00160 -0.00162 -0.00208 0.00151 0.00127 -0.00061 -0.00027 0.00005 0.00183 0.00164 0.00347 0.00461 0.00261 -0.00005 -0.00033 -0.00007 0.00022 -0.00015 0.00051 0.00024 0.00034 0.00007 -0.00051 -0.00032 -0.00032 -0.00014 -0.00009 -0.00019 -0.00028 -0.00038 -0.00024 -0.00028 0.00001 -0.00003 0.00018 0.00059 -0.00002 0.00039 0.00003 -0.00002 0.00013 0.00009 -0.00007 0.00004 -0.00003 0.00008 0.00005 -0.00006 0.00010 -0.00001 -0.00313 0.00228 0.00430 -0.00497 -0.00518 0.00199 -0.00384 0.00077 0.00188 0.00126 -0.00219 -0.00012 -0.00222 -0.00011 0.00088 -0.00025 -0.00013 0.00014 -0.00041 -0.00064 -0.00059 -0.00013 0.00057 -0.00104 -0.00164 0.00046 0.00118 0.00048 0.00127 -0.00174 -0.00035 -0.00159 0.00194 0.00012 -0.00024 0.00012 0.00044 0.00002 -0.00046 -0.00009 0.00027 -0.00018 0.00081 -0.00026 -0.00056 -0.00030 0.00236 -0.00206 -0.00276 -0.00051 -0.00081 0.00071 0.00092 0.00221 0.00073 0.00059 0.00349 0.00449 0.00259 -0.00003 -0.00031 -0.00007 0.00024 -0.00005 0.00043 0.00019 0.00032 0.00007 -0.00035 -0.00022 -0.00023 -0.00009 -0.00009 -0.00019 -0.00022 -0.00032 -0.00024 -0.00025 -0.00001 -0.00002 0.00004 0.00036 -0.00010 0.00022 0.00004 0.00000 0.00015 0.00010 -0.00004 0.00007 -0.00003 0.00009 0.00002 -0.00009 0.00007 -0.00004 3.44949 3.55381 2.54291 2.65503 2.63618 2.73392 2.72255 2.70334 2.70289 2.64776 2.64147 2.07034 2.63822 2.06795 2.70542 2.06999 2.06932 2.06332 2.07925 2.07944 2.07952 1.78192 2.07068 2.09873 2.02551 2.07472 2.18295 2.15613 2.03566 2.09139 2.06771 2.16609 2.04938 2.09826 2.08974 2.09518 2.09634 2.05052 2.13633 2.10816 2.08976 2.08526 2.09749 2.09758 2.08812 2.16593 1.97112 2.14613 1.83089 1.92970 1.92920 1.91547 1.91534 1.94023 3.13826 -0.00356 -3.13128 1.08810 -1.06787 0.00068 -0.00004 3.14144 -0.00054 3.14113 -0.00075 3.14096 3.14078 -0.00069 -3.14094 0.00086 0.00072 -3.14066 0.00026 -3.14141 -3.14140 0.00011 -3.14079 0.00046 0.00070 -3.14125 3.14153 -0.00014 -0.00028 3.14123 0.00017 -3.14157 -3.14134 0.00010 -0.00027 3.14115 -3.14149 -0.00008 -0.00018 -3.14159 3.14157 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001527 0.000354 0.008724 0.002232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.025184e-05 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 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 11 12 12 12 6 12 3 5 11 5 6 7 8 11 9 13 10 14 10 15 16 17 18 19 20 1.827 1.8794 1.3434 1.4076 1.3977 1.4457 1.4427 1.4301 1.4293 1.4005 1.399 1.0956 1.3973 1.0944 1.4312 1.0955 1.0951 1.0918 1.1005 1.1007 1.1007 -DE/DX = -0.0013|-DE/DX = -0.0001|-DE/DX = 0.001|-DE/DX = -0.0015|-DE/DX = -0.0015|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 3 2 5 5 6 2 2 4 1 1 4 4 4 9 5 5 10 7 7 10 8 8 9 3 3 6 1 1 1 18 18 19 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 5 11 6 7 7 4 8 8 4 11 11 9 13 13 10 14 14 10 15 15 9 16 16 6 17 17 18 19 20 19 20 20 102.1039 118.6083 120.3078 116.1476 118.8464 125.006 123.5099 116.5622 119.9279 118.4909 124.199 117.31 120.2141 119.7473 120.0385 120.0866 117.4848 122.4287 120.7942 119.7186 119.4872 120.1308 120.197 119.6722 124.1163 112.8015 123.0822 105.0608 110.593 110.5814 109.7077 109.6884 111.0399 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 12 12 6 6 6 5 3 3 2 2 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 1 1 4 4 4 4 13 13 5 5 14 14 7 7 15 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 12 12 12 3 5 5 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 4 11 18 19 20 11 4 8 6 17 2 8 2 8 1 11 1 11 9 13 9 13 10 14 10 14 3 17 3 17 10 15 10 15 9 16 9 16 8 16 8 179.7667 -0.2378 -179.609 62.0862 -61.3331 0.0408 0.0156 179.9955 -0.0445 179.9764 -0.0674 179.9533 179.9355 -0.0438 -179.9424 0.0619 0.0544 -179.9413 0.0199 -179.9785 -179.9768 0.0247 -179.9402 0.0405 0.0405 -179.9788 179.9941 -0.0288 -0.0104 179.9667 0.0075 -179.9989 -179.9941 -0.0005 -0.0129 179.9703 -179.9926 -0.0094 -0.0114 -179.9947 179.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.17469999999997 AuxInfo=1/0/N:12,9,10,7,8,11,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20SN2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s2s4;s1s4;s4;s5;s7;s8s9;s3s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.523710 0.000000 4.062098 1.262723 0.000000 2.709437 2.462524 2.795484 0.000000 4.019742 1.411151 2.332233 1.424914 0.000000 1.744475 2.779497 2.419314 1.435391 2.430267 0.000000 3.061300 3.749868 4.218099 1.426304 2.450485 2.539997 0.000000 5.185456 2.444168 3.608532 2.476332 1.426590 3.753989 2.831016 0.000000 4.436277 4.206844 4.989683 2.427242 2.795774 3.773928 1.375740 2.429275 0.000000 5.340905 3.695907 4.746969 2.824510 2.417399 4.256551 2.437813 1.373779 1.424293 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74101 1.22740 0.97716 1.00757 1.07893 0.83140 1.79022 1.79737 1.81026 0.21134 0.21092 0.20889 0.60672 0.68938 0.85320 0.27149 0.53204 0.89651 1.15990 0.83001 0.90624 0.78243 0.96278 1.09002 0.82942 0.01977 0.23092 0.25861 1.15994 0.83003 0.91105 0.77245 0.91710 1.14745 0.80904 -0.06245 0.28068 0.26194 1.17429 0.81383 0.75472 0.39963 0.90689 0.93363 0.79073 -0.19033 -0.17231 0.19625 1.17437 0.81377 0.76677 0.40849 0.93536 0.86659 0.78516 -0.01111 0.09368 0.22154 1.17433 0.81384 0.74999 0.63015 0.92334 0.91822 0.78940 -0.03127 0.00903 0.27382 1.17434 0.81400 0.75290 0.53971 0.93846 0.92992 0.76563 0.06032 0.11633 0.23511 1.17438 0.81402 0.75823 0.53190 0.91769 0.95928 0.74426 0.09055 0.09428 0.21480 1.17440 0.81408 0.75745 0.52742 0.93023 0.93993 0.74564 -0.00244 0.11275 0.23082 1.17439 0.81413 0.75756 0.51695 0.94780 0.92024 0.75153 0.14568 -0.05549 0.23800 1.17433 0.81409 0.75691 0.51920 0.94069 0.86948 0.80453 0.16092 0.10075 0.23415 1.17417 0.81437 0.72410 0.81684 0.82689 0.95387 0.96412 0.12826 0.22719 0.24951 0.51525 0.23338 0.51087 0.22319 0.51732 0.24615 0.51713 0.24348 0.51523 0.22336 0.50360 0.22719 0.50738 0.21783 0.50739 0.21780 1.2218 -4.2708 0.0556 4.4424 -54.1016 -86.7949 -79.9920 0.0636 2.7874 -0.7650 19.5279 -13.1654 -6.3625 0.0636 2.7874 -0.7650 -17.6052 2.6721 -40.3298 -26.2508 1.4766 -8.1385 -10.0773 21.9696 -17.0066 -2.2842 -1723.7658 -1070.8423 -129.3220 44.6534 -57.8794 95.8399 2.5063 -109.1816 12.4810 -471.3421 -387.4735 -197.3635 -2.6773 -31.4572 29.9087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.17469999999997 AuxInfo=1/0/N:12,9,10,7,8,11,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20SN2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s2s4;s1s4;s4;s5;s7;s8s9;s3s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.688206 0.000000 4.175256 1.343379 0.000000 2.816809 2.513614 2.849097 0.000000 4.140154 1.407613 2.365776 1.445672 0.000000 1.827044 2.861163 2.472009 1.442744 2.451486 0.000000 3.164648 3.790960 4.275334 1.430138 2.475935 2.548354 0.000000 5.305609 2.413220 3.643749 2.488914 1.429309 3.772239 2.848790 0.000000 4.562193 4.238063 5.061779 2.452761 2.832207 3.806236 1.398962 2.451177 0.000000 5.473852 3.701959 4.811914 2.851365 2.449003 4.290938 2.460777 1.397264 1.431181 0.000000 2.859326 2.377713 1.397749 2.428345 2.722894 1.400466 3.778769 4.151194 4.875764 5.030191 0.000000 1.879390 5.405813 4.458400 4.255484 5.313832 2.882742 4.938666 6.654956 6.331841 7.080973 3.084031 0.000000 2.724849 4.694392 4.960734 2.191039 3.471756 2.810882 1.095639 3.944383 2.166117 3.453438 4.189487 4.600650 0.000000 6.261526 2.579962 3.920775 3.463733 2.164338 4.615413 3.942596 1.094369 3.460615 2.188601 4.730353 7.474595 5.038235 0.000000 5.161430 5.333144 6.139731 3.445161 3.927678 4.704412 2.162593 3.437040 1.095524 2.189058 5.870384 7.008172 2.490517 4.363925 0.000000 6.533755 4.577927 5.774776 3.946353 3.444795 5.386001 3.445266 2.165839 2.190725 1.095106 6.093410 8.169068 4.347528 2.535031 2.512549 0.000000 3.081585 3.307047 2.080507 3.448539 3.809041 2.196019 4.723798 5.234958 5.900102 6.117319 1.091788 2.607326 4.978893 5.769261 6.859025 7.183820 0.000000 2.412069 6.466382 5.554320 5.105649 6.274039 3.822574 5.575969 7.565035 6.972330 7.861112 4.172753 1.100505 5.046747 8.437865 7.526838 8.931801 3.695628 0.000000 2.489771 5.313650 4.277062 4.476345 5.383542 3.090348 5.296477 6.753414 6.654824 7.291186 3.002758 1.100732 5.073456 7.500147 7.391850 8.378341 2.378679 1.799922 0.000000 2.489621 5.302809 4.267306 4.468214 5.373242 3.083274 5.290177 6.742669 6.647397 7.281674 2.994410 1.100744 5.069836 7.488503 7.385500 8.368607 2.372794 1.799717 1.814728 0.000000 1.4722011 0.6367702 0.4458097 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 21596 LenC2= 4001 LenP2D= 13814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.48D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -854.407083874333 -854.456105720244 -0.049021845911 -854.556722439966 -0.100616719722 -854.554181519223 0.002540920742 -854.571607122790 -0.017425603566 -854.575804408664 -0.004197285874 -854.575912663015 -0.000108254352 -854.575921268541 -0.000008605526 -854.575922834423 -0.000001565882 -854.575985455470 -0.000062621047 -854.575985532555 -0.000000077085 -854.575985465545 0.000000067010 -854.575985662468 -0.000000196923 -854.575985671318 -0.000000008850 -854.575985671467 -0.000000000150 -854.575985671516 -0.000000000048 -854.575985671513 0.000000000003 -854.575985672 17 8.519487400098e+02 -3.464785810619e+03 1.029440416854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.80676138e-01 -1.68025038e+00 2.18684155e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003265532 -0.042341265 -0.000933439 -0.081418635 0.003029242 -0.008048746 0.074965036 0.014801055 0.007701041 -0.006932555 -0.003522344 -0.000741051 0.003331414 0.003715066 0.000422448 -0.004780546 0.003668436 -0.000485598 0.016674913 -0.002289761 0.001632764 0.008945656 0.018818227 0.001142848 -0.015642301 -0.004246367 -0.001615233 -0.010736214 -0.013871232 -0.001284476 -0.000794268 0.012564972 0.000097713 0.025072019 0.009578984 0.002616928 0.001350572 -0.002192672 0.000111879 0.000655896 0.002155264 0.000090185 -0.000525910 -0.003342972 -0.000116912 -0.003371792 0.000521919 -0.000317433 -0.000764397 0.000065820 -0.000070924 -0.002114979 -0.001516189 -0.000213007 -0.000658787 0.002142962 0.003446028 0.000010408 0.002260855 -0.003435012 0.081418635 0.016726228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -854.588991392909 -854.589107463855 -0.000116070946 -854.589103989938 0.000003473917 -854.589109149058 -0.000005159119 -854.589109165373 -0.000000016315 -854.589109263174 -0.000000097801 -854.589109271328 -0.000000008154 -854.589109271796 -0.000000000468 -854.589109271894 -0.000000000098 -854.589109271918 -0.000000000023 -854.589109271917 0.000000000001 -854.589109272 11 8.512612500351e+02 -3.439932015995e+03 1.017458069343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 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 -88.117655 -14.038175 -14.033472 -9.970360 -9.954614 -9.948625 -9.946032 -9.944293 -9.930676 -9.929265 -9.928070 -9.924022 -7.718600 -5.741884 -5.736515 -5.728050 -0.938245 -0.805468 -0.780901 -0.732982 -0.717671 -0.691078 -0.634860 -0.603229 -0.588870 -0.545586 -0.497697 -0.488957 -0.454459 -0.429745 -0.412247 -0.408738 -0.405362 -0.391747 -0.390613 -0.371138 -0.342249 -0.335612 -0.330364 -0.310898 -0.308891 -0.260079 -0.256304 -0.239342 -0.211039 -0.184106 -0.106224 -0.071423 -0.035976 -0.019185 0.005237 0.015851 0.084404 0.094216 0.108182 0.116660 0.128820 0.130583 0.142033 0.142799 0.148994 0.175323 0.182813 0.193847 0.208557 0.225776 0.230421 0.235818 0.248237 0.255491 0.261832 0.271012 0.294987 0.308837 0.314902 0.321494 0.325976 0.346146 0.346748 0.358141 0.360678 0.373781 0.378254 0.398482 0.399983 0.403806 0.412483 0.440426 0.448438 0.463010 0.473876 0.495890 0.498337 0.516189 0.542420 0.556326 0.571928 0.593468 0.595572 0.603729 0.629742 0.655048 0.670320 0.671551 0.716438 0.741877 0.768755 0.797279 0.862922 0.876865 0.904419 0.924572 0.948143 0.951356 0.972105 0.998798 1.045281 1.056227 1.078893 1.129024 1.139923 1.166173 1.197361 1.288395 1.303137 1.370555 1.446156 1.500517 5.102216 5.129926 5.238376 7.451003 22.247806 22.477293 22.520428 22.552363 22.581088 22.617795 22.666506 22.702957 22.754735 31.445727 31.558286 191.711406 121.096089 22.047043 22.046432 15.954457 15.952768 15.953323 15.953968 15.956351 15.955644 15.954523 15.955903 15.954341 18.392930 17.452729 17.461198 17.473088 1.975642 1.603973 1.763592 1.884630 1.709376 1.691308 1.703050 1.758319 1.627274 1.703919 1.426657 1.466281 1.392537 1.275972 1.337714 0.991718 1.313938 1.289440 1.088983 1.482247 1.475541 1.501868 1.169358 1.846265 1.263964 1.793945 1.279582 1.380673 1.683692 2.188378 1.722819 1.562444 1.607213 1.959088 2.390140 1.792316 1.247193 1.284720 1.940249 1.313517 1.190777 1.330611 1.247561 1.043998 1.462272 2.054511 1.726021 1.367703 1.109614 1.239754 1.365352 1.196921 1.525126 1.297934 1.698515 1.700557 1.379536 1.812354 1.393211 1.537858 2.264077 1.438061 1.806133 1.737568 1.980340 2.188406 1.536337 2.287976 1.487514 2.103329 2.200659 1.545622 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74106 1.22732 0.97821 1.00717 1.08393 0.85733 1.78912 1.79532 1.81051 0.21194 0.21154 0.20922 0.58549 0.65778 0.85116 0.30942 0.54780 0.92149 1.16009 0.82986 0.91546 0.82461 0.92335 1.07039 0.82095 0.04612 0.22871 0.27241 1.16010 0.82990 0.91897 0.80424 0.89048 1.12011 0.80220 -0.02596 0.27628 0.27557 1.17433 0.81386 0.75481 0.41637 0.90235 0.92519 0.78629 -0.20229 -0.20989 0.19777 1.17440 0.81378 0.76750 0.41711 0.93207 0.86419 0.78097 -0.00343 0.07510 0.22559 1.17445 0.81386 0.74546 0.66842 0.90469 0.89028 0.77356 -0.03670 0.03060 0.26949 1.17437 0.81403 0.75232 0.55663 0.92850 0.92555 0.76323 0.07661 0.11581 0.23976 1.17441 0.81403 0.75828 0.54626 0.91277 0.95359 0.73931 0.08095 0.09267 0.21900 1.17443 0.81411 0.75782 0.53650 0.92097 0.93607 0.74062 0.00526 0.10633 0.23492 1.17442 0.81416 0.75730 0.52929 0.94369 0.91076 0.74745 0.14296 -0.04290 0.24125 1.17438 0.81409 0.76121 0.52052 0.94228 0.86611 0.79168 0.15316 0.08632 0.23865 1.17427 0.81436 0.72504 0.82027 0.80002 0.93818 0.95913 0.15111 0.21730 0.24350 0.51322 0.23982 0.50974 0.22500 0.51482 0.25092 0.51457 0.24815 0.51573 0.22537 0.50459 0.23172 0.50596 0.21975 0.50593 0.21983 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N C C C C C C C C C H H H H H H H H 0.204210 -0.091949 -0.051911 0.441212 -0.047265 -0.234127 -0.346804 -0.291272 -0.227027 -0.218384 -0.348390 -0.843184 0.246958 0.265267 0.234260 0.237280 0.258907 0.263685 0.274292 0.274242 0.00000 4.32071620e-01 -1.66674672e+00 1.55379851e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0982 -4.2364 0.0395 4.3767 -53.9680 -86.9036 -80.5863 0.2233 2.8388 -0.7437 19.8513 -13.0843 -6.7670 0.2233 2.8388 -0.7437 -18.7587 7.6521 -40.8430 -28.5313 3.2669 -8.2503 -10.5516 23.9097 -17.3010 -2.2498 -1781.2052 -1101.6837 -131.8651 54.2669 -59.6260 108.1494 4.4962 -113.8019 14.6439 -491.2610 -401.8969 -205.0019 -2.2173 -33.2653 34.3722 0 -854.5891093 4.359E-9 7.022E-4 14.7589747,-9.7278858,-5.0310889,0.1659821,2.1105467,-0.5529312 C01 [X(C9H8N2S1)] 0.4320716 -1.6667467 0.015538 @ -0.000591089 0.001092036 -0.000043099 -0.001302188 -0.001659178 -0.000165765 0.001727820 -0.001072491 0.000157425 0.001373167 -0.000548767 0.000121890 0.000800369 0.002188184 0.000126244 -0.000741986 -0.001108773 -0.000096887 -0.001119520 -0.000262238 -0.000116584 -0.000946063 -0.001071073 -0.000113828 0.001087192 -0.000374238 0.000102677 0.000322681 0.001199074 0.000048245 -0.000539619 0.001785794 -0.000014124 -0.000010550 0.000279721 0.000018436 0.000003947 0.000043238 -0.000008184 -0.000014021 -0.000051469 -0.000001000 -0.000021078 0.000104464 -0.000003742 0.000045091 -0.000055488 -0.000003557 0.000071011 -0.000243089 -0.000002095 -0.000145435 -0.000019509 -0.000000059 0.000019732 -0.000122702 -0.000071537 -0.000019459 -0.000103495 0.000065546 168.17469999999997 AuxInfo=1/0/N:12,9,10,7,8,11,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20SN2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s2s4;s1s4;s4;s5;s7;s8s9;s3s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000236663 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8N2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.17469999999997 0 1 AuxInfo=1/0/N:12,9,10,7,8,11,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20SN2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s2s4;s1s4;s4;s5;s7;s8s9;s3s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26096.inp" -scrdir="/scratch/" chk=000236663-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 000236663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 (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| 0.002214 0.000717 0.014693 0.004610 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.064599e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.6235572766 144 332 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.17469999999997 AuxInfo=1/0/N:12,9,10,7,8,11,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20SN2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s2s4;s1s4;s4;s5;s7;s8s9;s3s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.688207 0.000000 4.175256 1.343379 0.000000 2.816809 2.513614 2.849097 0.000000 4.140154 1.407614 2.365777 1.445672 0.000000 1.827044 2.861164 2.472009 1.442745 2.451486 0.000000 3.164649 3.790961 4.275335 1.430138 2.475936 2.548355 0.000000 5.305609 2.413220 3.643750 2.488915 1.429309 3.772240 2.848791 0.000000 4.562194 4.238063 5.061779 2.452761 2.832207 3.806237 1.398962 2.451177 0.000000 5.473851 3.701959 4.811914 2.851364 2.449003 4.290938 2.460776 1.397264 1.431181 0.000000 2.859326 2.377713 1.397749 2.428346 2.722894 1.400466 3.778770 4.151195 4.875764 5.030191 0.000000 1.879389 5.405813 4.458400 4.255484 5.313832 2.882741 4.938666 6.654956 6.331841 7.080972 3.084032 0.000000 2.724850 4.694393 4.960734 2.191039 3.471756 2.810883 1.095639 3.944383 2.166117 3.453437 4.189488 4.600650 0.000000 6.261526 2.579962 3.920775 3.463733 2.164338 4.615413 3.942597 1.094369 3.460615 2.188601 4.730354 7.474595 5.038235 0.000000 5.161431 5.333144 6.139731 3.445162 3.927678 4.704412 2.162593 3.437041 1.095524 2.189058 5.870385 7.008172 2.490517 4.363925 0.000000 6.533755 4.577927 5.774776 3.946352 3.444795 5.386001 3.445266 2.165839 2.190725 1.095106 6.093410 8.169067 4.347527 2.535031 2.512549 0.000000 3.081585 3.307046 2.080507 3.448539 3.809041 2.196018 4.723798 5.234958 5.900102 6.117318 1.091787 2.607326 4.978893 5.769261 6.859025 7.183819 0.000000 2.412070 6.466383 5.554321 5.105650 6.274040 3.822574 5.575970 7.565036 6.972331 7.861112 4.172754 1.100506 5.046748 8.437866 7.526839 8.931801 3.695629 0.000000 2.489771 5.313650 4.277062 4.476345 5.383542 3.090348 5.296477 6.753414 6.654824 7.291186 3.002758 1.100733 5.073457 7.500147 7.391851 8.378341 2.378679 1.799922 0.000000 2.489620 5.302809 4.267306 4.468214 5.373242 3.083274 5.290177 6.742669 6.647397 7.281674 2.994410 1.100743 5.069837 7.488503 7.385501 8.368607 2.372795 1.799717 1.814727 0.000000 C9H8N2S 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 0 168.17469999999997 AuxInfo=1/0/N:12,9,10,7,8,11,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20SN2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s2s4;s1s4;s4;s5;s7;s8s9;s3s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.4722009 0.6367702 0.4458096 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= 21596 LenC2= 4001 LenP2D= 13814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.48D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -854.424129779652 -854.460026343043 -0.035896563391 -854.561941555030 -0.101915211987 -854.554249499720 0.007692055311 -854.581486797643 -0.027237297923 -854.588947658138 -0.007460860495 -854.589124816505 -0.000177158367 -854.589145102454 -0.000020285949 -854.589151642141 -0.000006539688 -854.589118282601 0.000033359540 -854.589118175727 0.000000106874 -854.589118327938 -0.000000152211 -854.589118430598 -0.000000102659 -854.589118450780 -0.000000020182 -854.589118451719 -0.000000000940 -854.589118451799 -0.000000000080 -854.589118451812 -0.000000000013 -854.589118451818 -0.000000000006 -854.589118452 18 8.512610970346e+02 -3.439931605264e+03 1.017457832501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032363. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 5.47D+02 1.52D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 1.44D+02 2.04D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.00D+00 1.13D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 6.72D-04 2.98D-03. 49 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 1.54D-07 6.34D-05. 11 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 1.41D-11 4.64D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 1.27D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 302 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.634 -4.629 142.251 0.027 0.022 53.549 398.509 2.649 362.819 0.150 0.101 81.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT630.400S 2017-12-15T22:38:18.000+01:00 -88.11766 -14.03819 -14.03347 -9.97037 -9.95462 -9.94863 -9.94604 -9.94430 -9.93067 -9.92927 -9.92807 -9.92402 -7.71861 -5.74189 -5.73652 -5.72806 -0.93825 -0.80547 -0.78090 -0.73298 -0.71767 -0.69108 -0.63486 -0.60323 -0.58887 -0.54559 -0.49770 -0.48896 -0.45446 -0.42975 -0.41225 -0.40874 -0.40536 -0.39175 -0.39062 -0.37114 -0.34225 -0.33561 -0.33037 -0.31090 -0.30889 -0.26008 -0.25630 -0.23934 -0.21104 -0.18411 -0.10623 -0.07143 -0.03598 -0.01920 0.00524 0.01585 0.08439 0.09421 0.10818 0.11666 0.12881 0.13057 0.14203 0.14279 0.14900 0.17532 0.18278 0.19382 0.20855 0.22576 0.23041 0.23582 0.24823 0.25540 0.26181 0.27100 0.29492 0.30882 0.31488 0.32148 0.32598 0.34615 0.34671 0.35814 0.36067 0.37375 0.37824 0.39849 0.39996 0.40381 0.41247 0.44045 0.44844 0.46301 0.47387 0.49587 0.49836 0.51620 0.54241 0.55630 0.57193 0.59349 0.59557 0.60373 0.62975 0.65508 0.67034 0.67154 0.71646 0.74187 0.76875 0.79730 0.86291 0.87688 0.90444 0.92456 0.94810 0.95136 0.97205 0.99875 1.04527 1.05622 1.07884 1.12899 1.13992 1.16617 1.19735 1.28839 1.30314 1.37053 1.44617 1.50052 5.10222 5.12992 5.23840 7.45101 22.24780 22.47729 22.52043 22.55236 22.58108 22.61779 22.66651 22.70295 22.75473 31.44572 31.55828 191.71140 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 S N N C C C C C C C C C H H H H H H H H 0.204268 -0.091918 -0.051900 0.441334 -0.047408 -0.234137 -0.346783 -0.291321 -0.226991 -0.218395 -0.348517 -0.843190 0.246963 0.265280 0.234250 0.237288 0.258946 0.263691 0.274291 0.274248 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N C C C C C C C C C 0.204268 -0.091918 -0.051900 0.441334 -0.047408 -0.234137 -0.099820 -0.026040 0.007258 0.018893 -0.089571 -0.030960 0.00000 -6.74453463e-01 -1.58444138e+00 2.93001759e-03 1.96633719e+02 -4.62869500e+00 1.42251423e+02 2.69381502e-02 2.20473362e-02 5.35488146e+01 0.0002 0.0014 0.0027 10.5125 11.0949 18.6855 52.3981 99.1838 161.1973 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 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 52.3670 99.1811 161.1969 166.2648 204.4819 231.9110 241.0361 368.7430 410.1906 429.6718 467.8746 521.6776 528.5568 554.2301 645.2494 658.9270 665.0565 773.9450 785.2051 798.1836 810.7783 871.8003 879.9626 959.4617 967.8778 971.8450 990.6782 1001.4184 1018.1085 1055.4234 1120.9297 1140.5027 1184.3458 1198.2442 1253.0491 1265.6172 1349.0144 1374.5529 1396.9317 1431.5875 1452.3681 1461.0451 1466.3230 1501.1036 1551.1024 1616.4468 3012.1146 3132.4463 3133.4107 3140.3899 3144.9358 3159.7395 3174.8551 3181.1710 3.4871 4.4991 4.4020 2.7723 2.0344 2.1266 4.1530 9.7317 3.4525 5.6051 3.8976 9.1373 7.1357 4.6268 4.2156 6.9672 7.4213 1.4390 3.0952 6.3780 7.3607 1.3459 1.5602 8.0142 1.2447 1.2831 1.3013 1.3335 2.4699 4.0242 1.8442 3.4146 1.3239 2.9103 2.0347 1.8082 1.1566 1.8648 4.2710 2.7221 1.0519 1.0929 2.5338 5.9492 6.6595 6.3205 1.0289 1.0861 1.1065 1.1027 1.0901 1.0953 1.0996 1.0915 0.0056 0.0261 0.0674 0.0452 0.0501 0.0674 0.1422 0.7796 0.3423 0.6097 0.5027 1.4651 1.1745 0.8374 1.0341 1.7823 1.9340 0.5078 1.1243 2.3941 2.8508 0.6027 0.7118 4.3468 0.6870 0.7140 0.7525 0.7879 1.5084 2.6411 1.3652 2.6168 1.0941 2.4620 1.8823 1.7064 1.2401 2.0759 4.9105 3.2869 1.3073 1.3745 3.2098 7.8983 9.4401 9.7303 5.5001 6.2791 6.4009 6.4074 6.3526 6.4432 6.5302 6.5079 3.8565 0.5533 2.4260 3.8524 0.5322 2.2115 1.5962 4.6227 4.0245 2.0854 1.2989 0.8983 0.0634 4.9110 0.4590 12.6049 6.7071 73.3032 17.2313 3.3175 11.2852 20.9200 0.0019 22.7593 1.8552 8.1845 5.0534 0.0452 4.3161 3.3758 0.4824 12.7056 1.5551 27.3577 47.9545 19.0791 2.5750 35.3040 21.0680 17.2658 16.6395 31.0971 34.0167 5.6497 26.1023 4.5006 19.1979 1.0007 12.5485 4.8569 8.7890 13.0204 20.3422 5.7044 16 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 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