Gaussian 09 GINC-KIMIK2032 CBGUSER 000227729 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.21769999999992 0 1 AuxInfo=1/0/N:10,11,8,9,7,6,12,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,11.1/rA:28SS1ONNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s4;s3s5;s4;s4;s5;s5;s1s2s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23379.inp" -scrdir="/scratch/" chk=000227729.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 000227729 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 32 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 12 12 7 12 6 8 9 7 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.8611 1.7624 1.6397 1.5118 1.3089 1.4658 1.4904 1.4903 1.4465 1.4912 1.4912 1.1096 1.1097 1.1072 1.1072 1.103 1.1 1.1034 1.1034 1.1 1.103 1.1018 1.1032 1.1018 1.1018 1.1018 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 7 6 6 8 7 7 10 1 1 1 4 4 13 3 3 3 5 5 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 2 1 3 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 8 9 9 10 11 11 4 13 14 13 14 14 5 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 3 102.8261 123.3902 112.6946 112.6949 111.7679 113.4264 113.4268 112.0492 99.7807 108.6506 108.6525 115.7351 115.7403 107.6879 105.5964 106.5964 106.5962 112.338 112.3378 112.7596 108.7907 114.7204 109.3225 108.303 106.829 108.5859 109.3137 114.7208 108.7973 108.5877 106.8293 108.3028 109.6071 113.7028 109.1599 108.2589 107.4057 108.5134 109.607 109.1595 113.7027 107.4058 108.259 108.5138 126.739 116.0152 117.2458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 12 12 12 7 7 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 12 12 7 7 7 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 4 13 14 2 3 5 15 16 1 2 1 13 14 1 13 14 17 18 19 17 18 19 20 21 22 20 21 22 3 15 16 3 15 16 23 24 25 23 24 25 26 27 28 26 27 28 179.9718 -58.4797 58.4168 0.0073 -179.9949 -179.9943 60.3394 -60.3284 -0.0073 179.9906 116.207 -0.1101 -127.4715 -116.1602 127.5227 0.1613 -172.7166 65.8282 -56.3973 59.1635 -62.2917 175.4829 56.4769 -65.7444 172.7954 -175.4034 62.3753 -59.0849 64.6584 -179.5369 -51.1459 -64.6594 51.1453 179.5363 56.3833 -64.9242 173.7665 -173.6027 65.0898 -56.2194 -56.3845 -173.7677 64.923 173.6016 56.2185 -65.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 168 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 28 28 28 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= 6328 NPrTT= 30188 LenC2= 5596 LenP2D= 17438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.60D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00235 0.00279 0.00371 0.00476 0.00491 0.00830 0.00878 0.00939 0.00969 0.01090 0.02830 0.03625 0.04894 0.06051 0.06947 0.07010 0.07016 0.07053 0.07061 0.07315 0.07336 0.07346 0.07458 0.08790 0.08905 0.10286 0.12839 0.13649 0.14011 0.14447 0.15894 0.15940 0.16000 0.16001 0.16001 0.16006 0.16022 0.16052 0.16139 0.16180 0.16392 0.16886 0.20972 0.21175 0.21408 0.21767 0.22667 0.23588 0.25416 0.26077 0.26822 0.29249 0.32244 0.32575 0.32653 0.32908 0.32966 0.33179 0.33313 0.33334 0.33348 0.33354 0.33408 0.33478 0.33482 0.33485 0.33487 0.33545 0.33598 0.33699 0.34237 0.35317 0.37305 0.40755 0.42382 0.47095 0.66938 RFO step: Lambda=-2.78391485D-07. 1 2 3 0.00313673 0.00000451 0.00000000 0.00000245 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.94672 3.46702 3.21656 3.06773 2.57549 2.64391 2.78355 2.78401 2.63738 2.78917 2.78908 2.07452 2.07487 2.08166 2.08156 2.10251 2.08696 2.08412 2.08398 2.08705 2.10219 2.08519 2.09737 2.08775 2.08533 2.08769 2.09749 1.73485 2.13298 2.05964 2.05798 2.01391 2.05563 2.05546 2.00672 1.97084 1.75938 1.75664 1.99822 2.00194 1.94728 1.89878 1.81709 1.81496 1.97734 1.97770 1.96181 1.95856 1.91438 1.91394 1.89398 1.88901 1.89264 1.91428 1.91372 1.95836 1.89296 1.88853 1.89469 1.91378 1.95840 1.91175 1.88940 1.89093 1.89826 1.91384 1.91134 1.95905 1.89056 1.88991 1.89780 2.17676 2.01449 2.09193 3.08383 -1.05945 0.94119 -0.00090 3.13950 3.14136 1.02810 -1.02931 -0.01023 3.13024 1.27647 -0.72365 -3.00761 -1.27588 3.00718 0.72322 -1.39829 2.77835 0.70168 1.16862 -0.93793 -3.01460 -0.70234 -2.77921 1.39711 3.01336 0.93650 -1.17036 1.25986 -3.01147 -0.74958 -1.26668 0.74517 3.00706 0.68360 -1.41664 2.75650 -3.05627 1.12668 -0.98337 -0.69558 -2.76782 1.40577 3.04423 0.97199 -1.13761 0.00002 -0.00004 -0.00014 0.00019 -0.00016 -0.00002 -0.00005 -0.00006 -0.00006 -0.00005 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00001 0.00001 0.00005 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00037 0.00010 0.00194 -0.00036 0.00005 -0.00011 -0.00012 -0.00065 -0.00022 -0.00007 0.00002 0.00004 -0.00008 -0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00005 0.00001 -0.00003 0.00000 -0.00005 -0.00008 -0.00017 0.00021 0.00015 0.00010 0.00035 0.00048 0.00021 -0.00003 -0.00018 -0.00020 0.00020 0.00022 -0.00013 -0.00017 -0.00064 -0.00050 0.00030 0.00043 0.00037 0.00009 0.00016 -0.00009 0.00002 -0.00008 -0.00011 -0.00007 -0.00005 0.00020 -0.00010 0.00002 -0.00001 -0.00002 -0.00008 -0.00006 0.00002 0.00010 0.00005 -0.00003 -0.00001 -0.00002 0.00005 -0.00001 0.00003 -0.00006 -0.00001 0.00007 -0.00035 -0.00023 -0.00048 -0.00060 0.00011 -0.00119 -0.00110 -0.00104 0.00011 0.00079 0.00066 0.00077 0.00054 -0.00016 -0.00005 -0.00028 0.00066 0.00046 0.00056 0.00148 0.00128 0.00137 -0.00006 0.00014 0.00005 -0.00089 -0.00070 -0.00078 0.00114 0.00042 0.00161 -0.00063 -0.00135 -0.00016 -0.00211 -0.00206 -0.00204 -0.00029 -0.00025 -0.00022 0.00199 0.00196 0.00194 0.00022 0.00019 0.00017 -0.00002 -0.00006 -0.00005 0.00096 -0.00025 0.00001 0.00004 0.00003 0.00002 0.00013 -0.00002 -0.00002 -0.00003 -0.00002 -0.00005 0.00007 -0.00006 -0.00003 -0.00003 -0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00035 0.00002 -0.00030 -0.00018 -0.00003 0.00011 -0.00003 -0.00007 -0.00023 0.00015 0.00016 0.00000 -0.00002 -0.00003 -0.00012 -0.00032 -0.00040 0.00031 0.00023 0.00017 0.00004 -0.00011 0.00012 -0.00011 -0.00003 0.00009 0.00011 0.00013 -0.00012 0.00007 -0.00018 -0.00002 0.00007 -0.00004 0.00017 -0.00008 -0.00006 -0.00007 0.00008 0.00010 -0.00012 0.00000 -0.00004 -0.00002 -0.00013 0.00005 0.00007 -0.00037 -0.00040 -0.00033 0.00028 -0.00004 -0.00174 -0.00187 -0.00176 0.00016 -0.00015 -0.00052 -0.00055 -0.00050 0.00036 0.00033 0.00039 0.00115 0.00133 0.00122 0.00024 0.00042 0.00031 -0.00100 -0.00124 -0.00122 -0.00005 -0.00029 -0.00027 -0.00027 -0.00056 0.00017 -0.00027 -0.00056 0.00017 0.00017 0.00025 0.00024 0.00018 0.00026 0.00025 -0.00029 -0.00040 -0.00037 -0.00035 -0.00046 -0.00043 0.00005 0.00031 0.00005 0.00290 -0.00061 0.00005 -0.00008 -0.00009 -0.00063 -0.00009 -0.00010 0.00001 0.00001 -0.00010 -0.00008 0.00003 -0.00005 0.00000 -0.00001 -0.00004 0.00003 -0.00003 -0.00006 0.00001 -0.00003 0.00000 -0.00005 0.00026 -0.00014 -0.00009 -0.00003 0.00007 0.00045 0.00045 0.00013 -0.00026 -0.00003 -0.00004 0.00021 0.00020 -0.00016 -0.00029 -0.00096 -0.00090 0.00061 0.00066 0.00054 0.00013 0.00005 0.00003 -0.00008 -0.00011 -0.00002 0.00004 0.00008 0.00008 -0.00002 -0.00015 -0.00003 0.00005 -0.00012 0.00011 -0.00006 0.00004 -0.00001 0.00005 0.00009 -0.00014 0.00005 -0.00005 0.00001 -0.00019 0.00004 0.00015 -0.00073 -0.00063 -0.00081 -0.00032 0.00008 -0.00293 -0.00297 -0.00280 0.00027 0.00064 0.00014 0.00022 0.00004 0.00020 0.00028 0.00011 0.00180 0.00179 0.00177 0.00171 0.00170 0.00168 -0.00105 -0.00110 -0.00117 -0.00094 -0.00099 -0.00105 0.00088 -0.00014 0.00179 -0.00090 -0.00192 0.00002 -0.00194 -0.00182 -0.00180 -0.00011 0.00001 0.00003 0.00170 0.00155 0.00157 -0.00013 -0.00028 -0.00025 3.94677 3.46733 3.21662 3.07062 2.57488 2.64396 2.78348 2.78393 2.63675 2.78908 2.78898 2.07452 2.07488 2.08156 2.08148 2.10254 2.08691 2.08412 2.08397 2.08701 2.10222 2.08516 2.09731 2.08776 2.08530 2.08769 2.09744 1.73511 2.13284 2.05955 2.05795 2.01398 2.05609 2.05591 2.00685 1.97058 1.75935 1.75660 1.99842 2.00214 1.94712 1.89849 1.81613 1.81407 1.97795 1.97836 1.96235 1.95869 1.91443 1.91397 1.89390 1.88890 1.89262 1.91432 1.91380 1.95844 1.89294 1.88838 1.89466 1.91383 1.95829 1.91186 1.88933 1.89097 1.89825 1.91389 1.91143 1.95891 1.89061 1.88985 1.89781 2.17657 2.01453 2.09208 3.08310 -1.06008 0.94038 -0.00122 3.13958 3.13843 1.02513 -1.03210 -0.00996 3.13088 1.27661 -0.72344 -3.00757 -1.27568 3.00746 0.72333 -1.39648 2.78015 0.70345 1.17033 -0.93623 -3.01292 -0.70340 -2.78032 1.39595 3.01242 0.93551 -1.17142 1.26074 -3.01162 -0.74779 -1.26758 0.74326 3.00708 0.68166 -1.41846 2.75470 -3.05639 1.12669 -0.98334 -0.69388 -2.76626 1.40734 3.04410 0.97172 -1.13787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000033 0.009635 0.003138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.768528e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 12 12 7 12 6 8 9 7 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 2.0885 1.8347 1.7021 1.6234 1.3629 1.3991 1.473 1.4732 1.3956 1.476 1.4759 1.0978 1.098 1.1016 1.1015 1.1126 1.1044 1.1029 1.1028 1.1044 1.1124 1.1034 1.1099 1.1048 1.1035 1.1048 1.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 7 6 6 8 7 7 10 1 1 1 4 4 13 3 3 3 5 5 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 2 1 3 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 8 9 9 10 11 11 4 13 14 13 14 14 5 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 3 99.3998 122.2108 118.0088 117.9133 115.3885 117.7792 117.7692 114.9766 112.9207 100.8048 100.6479 114.4894 114.7029 111.5708 108.7921 104.1118 103.9898 113.2934 113.3141 112.4035 112.2174 109.6858 109.6608 108.5172 108.2323 108.4404 109.6799 109.648 112.2058 108.4587 108.2051 108.558 109.6515 112.2083 109.5354 108.2544 108.3424 108.7624 109.6549 109.5118 112.2454 108.3213 108.2837 108.7357 124.7193 115.4218 119.8589 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 12 12 12 7 7 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 12 12 7 7 7 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 4 13 14 2 3 5 15 16 1 2 1 13 14 1 13 14 17 18 19 17 18 19 20 21 22 20 21 22 3 15 16 3 15 16 23 24 25 23 24 25 26 27 28 26 27 176.6906 -60.702 53.9261 -0.0514 179.8804 179.9868 58.9058 -58.9749 -0.5859 179.3494 73.1363 -41.4624 -172.3234 -73.1025 172.2988 41.4377 -80.1159 159.1879 40.2032 66.9569 -53.7393 -172.7241 -40.2414 -159.2371 80.0488 172.6531 53.6573 -67.0568 72.1847 -172.5446 -42.9477 -72.5756 42.6952 172.2921 39.1672 -81.1674 157.9357 -175.1115 64.5539 -56.343 -39.8536 -158.5841 80.5446 174.4215 55.691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.21769999999992 AuxInfo=1/0/N:10,11,8,9,7,6,12,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,11.1/rA:28SS1ONNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s4;s3s5;s4;s4;s5;s5;s1s2s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041697 0.000000 2.615923 2.523260 0.000000 2.557129 4.639406 5.122354 0.000000 4.358648 4.838657 2.356665 6.885479 0.000000 1.861061 3.195842 4.062792 1.465789 6.112615 0.000000 2.931641 3.969877 1.511837 5.442604 1.446483 4.727046 0.000000 3.610620 5.462514 6.076800 1.490358 7.815393 2.460769 6.393350 0.000000 3.610095 5.461802 6.075826 1.490337 7.814387 2.460756 6.392440 2.467728 0.000000 5.065392 5.055777 2.875568 7.568144 1.491158 6.692837 2.455797 8.302663 8.661372 0.000000 5.065430 5.055960 2.875586 7.567932 1.491161 6.692878 2.455804 8.662090 8.301248 2.473171 0.000000 1.762438 1.639672 1.308908 4.032468 3.612572 2.833021 2.485351 4.989812 4.988995 4.095686 4.095768 0.000000 2.452685 3.004506 4.245384 2.189135 6.392514 1.109636 5.077752 2.550392 3.305656 6.733276 7.054844 2.994442 0.000000 2.452753 3.003654 4.244921 2.189244 6.392282 1.109696 5.077600 3.305470 2.550504 7.054365 6.733085 2.993925 1.791918 0.000000 2.814894 4.297184 2.113700 5.163887 2.129684 4.602767 1.107185 6.281274 5.907112 3.431540 2.686088 2.768931 5.180910 4.851527 0.000000 2.814861 4.297041 2.113699 5.164133 2.129684 4.602739 1.107188 5.908324 6.280818 2.686081 3.431547 2.768859 4.851412 5.180749 1.843966 0.000000 4.319055 6.476629 6.864146 2.120556 8.413945 3.396202 6.989625 1.102990 2.697474 8.969936 9.301870 5.859499 3.630476 4.192944 6.789125 6.447508 0.000000 4.341451 5.658590 6.680083 2.191425 8.590416 2.837302 7.184146 1.100005 2.809497 9.009072 9.373086 5.496129 2.671924 3.462664 7.113241 6.753473 1.785679 0.000000 3.464289 5.277276 5.721871 2.127630 7.369388 2.686160 6.000311 1.103368 3.416454 7.697678 8.350348 4.731755 2.484660 3.710200 6.059882 5.377080 1.771636 1.789166 0.000000 3.463274 5.276729 5.720223 2.127508 7.367342 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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|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09772 -88.02865 -18.80468 -14.01246 -14.01220 -10.00021 -9.98702 -9.95782 -9.92097 -9.92096 -9.91463 -9.91462 -7.70169 -7.63312 -5.72446 -5.71868 -5.71208 -5.65599 -5.64974 -5.64360 -1.01453 -0.85704 -0.85253 -0.75001 -0.69600 -0.64881 -0.64837 -0.64386 -0.62729 -0.55436 -0.54588 -0.50805 -0.46045 -0.45682 -0.43963 -0.43872 -0.42729 -0.39679 -0.39061 -0.38864 -0.36864 -0.36237 -0.34893 -0.34847 -0.34345 -0.33688 -0.33412 -0.33015 -0.32746 -0.31376 -0.27716 -0.23737 -0.19827 -0.19432 -0.18445 -0.16961 -0.05104 -0.01167 0.04316 0.05272 0.07581 0.08017 0.09269 0.10201 0.10294 0.10423 0.11573 0.12998 0.14103 0.14584 0.14613 0.15316 0.16755 0.17157 0.17440 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74109 1.22728 0.97826 1.00746 1.09161 0.80649 1.79012 1.80460 1.80118 0.21151 0.20993 0.21030 0.60120 0.77846 0.73744 0.28473 0.76533 0.64636 0.74101 1.22740 0.97693 1.00974 1.05947 0.87819 1.80905 1.79568 1.79311 0.20935 0.21249 0.21283 0.83390 0.64834 0.61726 0.90996 0.59496 0.42110 1.13234 0.85928 0.95284 0.84878 1.11655 1.20222 1.13306 0.24992 0.36673 0.27069 1.15943 0.83091 0.83451 0.72805 0.96743 0.96655 1.06642 0.16346 0.12519 0.24699 1.15938 0.83097 0.83433 0.70556 0.90664 0.99897 1.10817 0.06913 0.17396 0.30648 1.17439 0.81416 0.73222 0.78359 0.77074 0.94533 0.89939 0.06914 0.25460 0.19038 1.17452 0.81408 0.75743 0.63046 0.84515 0.90584 0.79498 0.06619 0.19549 0.13395 1.17430 0.81436 0.73516 0.68913 0.91104 0.85782 0.90763 0.19072 0.14826 0.19768 1.17430 0.81436 0.73516 0.68913 0.88545 0.88228 0.90878 0.16946 0.17608 0.19108 1.17428 0.81435 0.73467 0.68768 0.90833 0.91435 0.85853 0.18286 0.18769 0.14770 1.17428 0.81435 0.73466 0.68772 0.92893 0.80691 0.94538 0.19776 0.10910 0.21143 1.17447 0.81404 0.79761 0.56354 0.83087 0.83994 0.90295 0.15432 0.23006 0.16023 0.50435 0.19388 0.50432 0.19393 0.51195 0.23441 0.51195 0.23440 0.51343 0.25428 0.51550 0.27520 0.51303 0.24653 0.51302 0.24652 0.51552 0.27518 0.51343 0.25431 0.51420 0.26418 0.51089 0.24564 0.51378 0.26262 0.51420 0.26418 0.51378 0.26260 0.51089 0.24562 1.7750 -1.4380 1.7924 2.9036 -68.5561 -89.0908 -96.3532 0.2802 -4.0815 7.7128 16.1106 -4.4241 -11.6865 0.2802 -4.0815 7.7128 18.9658 75.3095 124.7987 2.9582 21.3064 25.1048 13.1005 23.8296 34.7944 -6.7430 -3914.3007 -594.2669 -836.4218 14.1998 191.1447 64.6463 59.0884 174.4684 71.6975 -804.8299 -875.1337 -245.1237 64.6129 63.7756 3.8708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.21769999999992 AuxInfo=1/0/N:10,11,8,9,7,6,12,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,11.1/rA:28SS1ONNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s4;s3s5;s4;s4;s5;s5;s1s2s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.133776 0.000000 2.714824 2.657940 0.000000 2.931785 4.611298 5.483468 0.000000 4.415327 5.102223 2.458218 7.345522 0.000000 2.088513 3.214020 4.295982 1.399095 6.380792 0.000000 3.029126 4.192864 1.623371 5.955754 1.395642 5.031713 0.000000 3.517746 5.505373 6.109555 1.472992 7.753916 2.462267 6.375866 0.000000 3.515938 5.424373 6.056889 1.473237 7.724357 2.461247 6.356455 2.490177 0.000000 5.236864 5.523692 3.103686 8.121497 1.475965 7.092369 2.458943 8.384124 8.705552 0.000000 5.228970 5.536281 3.107700 8.093394 1.475916 7.091173 2.458772 8.702774 8.298553 2.489267 0.000000 1.834670 1.702133 1.362891 4.265757 3.736218 2.996584 2.617530 5.002269 4.948053 4.372775 4.376009 0.000000 2.535082 2.976010 4.344034 2.106170 6.520443 1.097788 5.228859 2.687671 3.426600 7.014327 7.342113 3.042590 0.000000 2.532757 2.863659 4.288105 2.108788 6.493134 1.097974 5.210116 3.429031 2.689453 7.292483 6.990731 2.975554 1.815758 0.000000 2.847875 4.450228 2.172737 5.645384 2.092165 4.855218 1.101567 6.182991 5.799540 3.419823 2.670527 2.838081 5.279451 4.950732 0.000000 2.858423 4.441432 2.171000 5.674788 2.092367 4.857077 1.101513 5.849448 6.222293 2.672548 3.419580 2.836505 4.941821 5.262179 1.830762 0.000000 3.285139 5.780713 5.882406 2.155680 7.222836 2.942115 5.871611 1.112600 2.852459 7.869545 8.238662 4.955902 3.242925 3.944428 5.658204 5.256135 0.000000 4.556698 6.485803 7.187050 2.117853 8.804549 3.356848 7.423129 1.104369 2.710986 9.463679 9.729910 6.062445 3.615540 4.190495 7.166935 6.898858 1.799435 0.000000 3.747412 5.290863 6.081851 2.116402 7.823085 2.626822 6.486298 1.102867 3.423671 8.273679 8.856039 4.962148 2.376350 3.649444 6.476775 5.882847 1.794996 1.790665 0.000000 3.745621 5.148040 5.993130 2.116803 7.774653 2.625789 6.455186 3.423656 1.102795 8.819363 8.173626 4.870284 3.647505 2.378139 5.846331 6.499852 3.861474 3.686241 4.218670 0.000000 4.554926 6.418183 7.142682 2.117627 8.778453 3.356025 7.406255 2.709883 1.104419 9.745888 9.374145 6.018212 4.187680 3.617996 6.842403 7.213509 3.170012 2.460375 3.685685 1.790853 0.000000 3.281800 5.693398 5.820070 2.155622 7.186289 2.940180 5.846941 2.853027 1.112431 8.247550 7.759399 4.893533 3.941662 3.242757 5.185604 5.711687 2.771069 3.172381 3.861564 1.794492 1.799799 0.000000 5.036907 5.623795 3.336615 7.811515 2.119305 6.863457 2.617719 7.890002 8.501732 1.103435 3.426721 4.410148 6.700235 7.223697 3.642903 2.351784 7.324839 8.957364 7.711439 8.744942 9.493947 8.049434 0.000000 5.427239 5.070223 2.988015 8.243026 2.156074 7.090081 2.944942 8.591262 8.917147 1.109878 2.829870 4.226976 6.908910 7.201773 3.940691 3.249402 8.206714 9.690886 8.390342 8.949039 9.977308 8.583493 1.793496 0.000000 6.253095 6.582186 4.140124 9.153236 2.118860 8.157918 3.349791 9.390533 9.677806 1.104790 2.724693 5.441352 8.107651 8.348558 4.173061 3.585320 8.818599 10.457254 9.305302 9.792495 10.712554 9.156501 1.790363 1.800327 0.000000 5.030058 5.655847 3.351813 7.769311 2.119362 6.869969 2.621305 8.461909 7.786721 3.426382 1.103510 4.425161 7.281046 6.707614 2.353293 3.643823 7.989262 9.435353 8.747794 7.613003 8.841897 7.183496 4.227609 3.840043 3.703612 0.000000 6.248380 6.589645 4.141114 9.130655 2.118494 8.157947 3.351030 9.678892 9.316874 2.719464 1.104759 5.442771 8.392888 8.086839 3.588461 4.173850 9.153129 10.701997 9.828546 9.218147 10.379325 8.723871 3.703474 3.158086 2.486372 1.790159 0.000000 5.411425 5.078632 2.986953 8.204382 2.156538 7.080657 2.940666 8.923804 8.472821 2.835241 1.109945 4.223705 7.264811 6.857807 3.239558 3.938783 8.586945 9.967485 9.010597 8.241390 9.570513 8.061176 3.841495 2.728319 3.174087 1.793943 1.800056 0.000000 1.1900833 0.2849998 0.2553814 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 30188 LenC2= 5556 LenP2D= 17206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.64D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1256.15793270751 -1256.19096504548 -0.033032337972 -1256.32868801440 -0.137722968922 -1256.33615522298 -0.007467208582 -1256.35540229022 -0.019247067234 -1256.35823108034 -0.002828790126 -1256.35839089043 -0.000159810092 -1256.35841265245 -0.000021762016 -1256.35849541068 -0.000082758224 -1256.35849458375 0.000000826929 -1256.35849557836 -0.000000994617 -1256.35849567871 -0.000000100346 -1256.35849573881 -0.000000060102 -1256.35849573974 -0.000000000924 -1256.35849573990 -0.000000000167 -1256.35849573990 -0.000000000001 -1256.35849574 16 1.252563331937e+03 -4.844335350363e+03 1.395929655529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.98336591e-01 -5.65754582e-01 7.05185128e-01 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 16 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001497827 -0.012745168 0.017820950 0.013683477 0.025788482 -0.038384179 -0.042100500 -0.003572947 0.010789513 0.027322675 0.009557002 -0.016967551 0.007815568 0.001646223 -0.003428749 0.004830688 -0.000080098 -0.000526524 -0.022355545 -0.003788509 0.008373197 -0.008362114 -0.006860436 0.011600694 -0.008482103 -0.007547539 0.011008789 -0.000191514 -0.004010981 0.006704583 -0.000252053 -0.004893977 0.006080660 0.016228614 0.002477400 -0.005778938 0.001204970 -0.000297141 0.004750839 0.000767743 -0.004532829 0.001792429 -0.002486695 -0.003389328 0.000718989 -0.002041950 0.000756576 0.003628838 0.001064171 0.000016168 0.000644989 0.004442708 0.005204241 -0.006294127 -0.000872246 0.000333742 -0.000790693 -0.000847343 0.000730105 -0.000464866 0.004234956 0.003553541 -0.007419584 0.001010855 -0.000744435 0.000127693 0.001409609 -0.001756770 0.000210924 0.001710651 0.003793638 -0.002660407 -0.001053344 0.000411719 0.001339932 0.001599652 0.000204007 0.001595177 -0.001224320 -0.001240832 0.000160995 0.001445564 0.000988145 -0.004633575 0.042100500 0.009619784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1256.38978422616 -1256.38980075423 -0.000016528071 -1256.38979652368 0.000004230556 -1256.38980113890 -0.000004615223 -1256.38980128910 -0.000000150199 -1256.38980130035 -0.000000011251 -1256.38980130190 -0.000000001554 -1256.38980130191 -0.000000000004 -1256.38980130192 -0.000000000014 -1256.38980130 9 1.251992299992e+03 -4.796468520851e+03 1.372633176916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.071713 -88.023229 -18.786436 -14.029268 -14.021859 -9.998572 -9.978829 -9.954547 -9.930934 -9.930474 -9.924499 -9.924398 -7.672782 -7.625282 -5.695206 -5.690210 -5.684303 -5.648774 -5.641804 -5.636136 -0.955863 -0.871763 -0.864779 -0.706069 -0.671772 -0.661466 -0.655211 -0.650545 -0.619115 -0.545798 -0.539336 -0.485555 -0.452785 -0.448075 -0.447874 -0.443720 -0.427719 -0.401340 -0.387420 -0.374534 -0.364569 -0.359097 -0.356658 -0.353644 -0.349763 -0.345685 -0.340092 -0.338306 -0.319245 -0.298814 -0.265528 -0.217657 -0.199712 -0.188484 -0.184144 -0.164289 -0.048269 -0.022377 0.014910 0.025029 0.069756 0.076481 0.093051 0.094418 0.097068 0.097617 0.129377 0.136399 0.138189 0.139577 0.146383 0.152445 0.156462 0.164847 0.169470 0.173384 0.175977 0.188548 0.190634 0.197270 0.201048 0.212894 0.219814 0.225681 0.228206 0.235671 0.274784 0.275608 0.277244 0.286962 0.305001 0.306823 0.308322 0.315870 0.328006 0.342121 0.347670 0.360220 0.369409 0.379715 0.390531 0.406487 0.438401 0.441707 0.459142 0.527837 0.553030 0.576720 0.601333 0.615945 0.625036 0.629610 0.644752 0.670634 0.692131 0.713537 0.725549 0.752695 0.763919 0.809583 0.826706 0.849593 0.858504 0.893186 0.918552 0.924757 0.925289 0.939271 0.974370 0.999811 1.015606 1.027067 1.041100 1.062351 1.075125 1.106146 1.112953 1.121596 1.137849 1.145972 1.184738 1.231393 1.239651 1.248163 1.259059 1.376241 1.397478 1.694402 5.151442 5.159737 5.160356 5.205166 5.215241 5.321013 7.335148 7.447504 22.391487 22.462148 22.479305 22.558519 22.564196 22.570371 22.577435 31.469193 31.482716 41.513804 191.562214 191.690617 121.096201 121.096146 29.116213 22.048976 22.048811 15.959702 15.959296 15.958276 15.957882 15.957930 15.957859 15.958027 18.392547 18.391087 17.453395 17.461397 17.470240 17.449955 17.462994 17.469416 2.521364 1.838672 1.901671 1.982678 1.635980 1.440279 1.434341 1.752193 2.237238 1.657857 1.512809 1.912639 1.151270 1.310389 1.212674 1.224490 1.239672 1.334985 1.501942 1.377615 1.058343 1.329343 1.273789 1.065566 1.201792 1.166822 1.174331 1.901232 1.514645 1.790287 2.103224 2.010438 1.874296 1.890081 1.891677 1.903175 2.082364 1.981588 2.302617 2.500782 1.131843 1.429869 1.446395 1.209793 1.491586 1.230830 1.270375 1.352890 1.178542 1.242845 1.430857 1.348028 1.952833 1.073149 1.009777 1.084868 1.210711 1.439573 1.191918 1.142360 1.401757 1.478149 1.443446 1.614202 1.513094 1.792045 1.351704 1.219720 1.424802 1.540180 1.218558 1.330219 1.039407 1.674238 1.087095 1.647878 2.445447 2.675527 2.528646 2.180921 2.126353 2.564291 2.568131 1.589116 2.248027 2.269154 2.847431 2.767185 2.790269 2.375488 2.667030 2.548502 2.526011 2.374180 2.452481 2.469861 2.524362 2.529619 2.447539 2.813638 3.011935 2.990742 2.673793 2.926041 3.087246 2.993510 3.033923 3.108148 2.815386 2.665248 2.567934 2.609378 2.525054 2.543497 2.769397 2.585566 2.573472 2.874721 2.600132 2.596935 3.015549 2.589839 2.585211 2.666820 2.844700 3.934935 4.088131 5.111834 13.847644 13.881562 13.859493 13.911701 13.881222 13.862237 29.686019 29.733126 57.391242 57.387169 57.385960 57.396104 57.396026 57.396275 57.396271 80.072063 80.072174 105.846376 495.054392 495.193017 1.251992299992D+03 PT2231S Sun Jan 7 12:40:14 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O N N C C C C C C C H H H H H H H H H H H H H H H H 0.306647 0.049234 -0.132396 -0.088937 -0.093579 -0.633942 -0.318104 -0.626109 -0.626089 -0.610442 -0.610514 -0.468039 0.301775 0.301751 0.253639 0.253651 0.232288 0.209294 0.240434 0.240452 0.209302 0.232261 0.221612 0.243474 0.223603 0.221620 0.223625 0.243488 0.00000 -9.99857 -9.97883 -9.95455 -9.93093 -9.93047 -9.92450 -9.92440 -7.67278 -7.62528 -5.69521 -5.69021 -5.68430 -5.64877 -5.64180 -5.63614 -0.95586 -0.87176 -0.86478 -0.70607 -0.67177 -0.66147 -0.65521 -0.65055 -0.61912 -0.54580 -0.53934 -0.48555 -0.45278 -0.44808 -0.44787 -0.44372 -0.42772 -0.40134 -0.38742 -0.37453 -0.36457 -0.35910 -0.35666 -0.35364 -0.34976 -0.34568 -0.34009 -0.33831 -0.31924 -0.29881 -0.26553 -0.21766 -0.19971 -0.18848 -0.18414 -0.16429 -0.04827 -0.02238 0.01491 0.02503 0.06976 0.07648 0.09305 0.09442 0.09707 0.09762 0.12938 0.13640 0.13819 0.13958 0.14638 0.15245 0.15646 0.16485 0.16947 0.17338 0.17598 0.18855 0.19063 0.19727 0.20105 0.21289 0.21981 0.22568 0.22821 0.23567 0.27478 0.27561 0.27724 0.28696 0.30500 0.30682 0.30832 0.31587 0.32801 0.34212 0.34767 0.36022 0.36941 0.37972 0.39053 0.40649 0.43840 0.44171 0.45914 0.52784 0.55303 0.57672 0.60133 0.61594 0.62504 0.62961 0.64475 0.67063 0.69213 0.71354 0.72555 0.75270 0.76392 0.80958 0.82671 0.84959 0.85850 0.89319 0.91855 0.92476 0.92529 0.93927 0.97437 0.99981 1.01561 1.02707 1.04110 1.06235 1.07513 1.10615 1.11295 1.12160 1.13785 1.14597 1.18474 1.23139 1.23965 1.24816 1.25906 1.37624 1.39748 1.69440 5.15144 5.15974 5.16036 5.20517 5.21524 5.32101 7.33515 7.44750 22.39149 22.46215 22.47930 22.55852 22.56420 22.57037 22.57744 31.46919 31.48272 41.51380 191.56221 191.69062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O N N C C C C C C C H H H H H H H H H H H H H H H H 0.045954 -0.010864 -0.183870 -0.042446 -0.070521 -0.537207 -0.297221 -0.589201 -0.589709 -0.592793 -0.592923 -0.364632 0.292779 0.295615 0.248561 0.249217 0.224132 0.225643 0.234085 0.234913 0.225236 0.224719 0.222732 0.241336 0.221262 0.222576 0.221222 0.241406 0.00000 4.60210260e-01 -1.09259398e+00 1.46570566e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1697 -2.7771 3.7255 4.7916 -62.8510 -87.9804 -97.4255 -0.3667 -3.3208 7.7576 19.9013 -5.2281 -14.6732 -0.3667 -3.3208 7.7576 -21.4755 57.7063 159.3428 -0.0961 -3.1021 60.2783 -0.7152 12.3874 46.2029 -2.9274 -3939.9784 -620.9203 -1008.0367 -17.0573 280.1911 33.5874 93.1537 243.0732 115.1328 -793.9948 -922.8621 -276.2662 74.9622 82.0261 -9.7877 0 -1256.3898013 6.819E-9 5.798E-5 14.7961247,-3.8869513,-10.9091735,-0.2726359,-2.4689182,5.7675923 C01 [X(C7H16N2O1S2)] 0.4602103 -1.092594 1.4657057 @ -0.000021452 0.000043591 -0.000018699 -0.000021321 -0.000072641 0.000115446 0.000175384 0.000150826 -0.000209608 -0.000027361 0.000005062 0.000063140 0.000016122 0.000011789 -0.000003600 0.000106710 -0.000024091 -0.000022067 -0.000106998 -0.000164084 0.000213390 0.000023585 0.000098577 -0.000021323 0.000041720 -0.000038653 -0.000120384 0.000033136 0.000033041 0.000029237 0.000017189 -0.000048856 -0.000022517 -0.000120546 -0.000014951 -0.000030511 -0.000034822 0.000020301 -0.000003702 -0.000020905 -0.000001582 -0.000020322 0.000002713 0.000019011 -0.000030599 0.000017840 0.000005798 -0.000026643 0.000000806 -0.000027178 0.000000739 -0.000022907 -0.000014965 0.000016418 0.000000620 0.000003349 0.000022545 -0.000010322 -0.000013827 0.000013055 -0.000032151 0.000010118 0.000014281 -0.000009036 0.000020942 0.000034928 -0.000004290 -0.000004510 0.000001774 0.000002378 -0.000015154 0.000003843 0.000004327 -0.000001463 -0.000000546 -0.000008343 0.000005947 -0.000003077 0.000000784 0.000006678 -0.000002913 -0.000002861 0.000006926 0.000007717 192.21769999999992 AuxInfo=1/0/N:10,11,8,9,7,6,12,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,11.1/rA:28SS1ONNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s4;s3s5;s4;s4;s5;s5;s1s2s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000227729 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H16N2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.21769999999992 0 1 AuxInfo=1/0/N:10,11,8,9,7,6,12,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,11.1/rA:28SS1ONNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s4;s3s5;s4;s4;s5;s5;s1s2s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32054.inp" -scrdir="/scratch/" chk=000227729-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 000227729 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 32 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000262 0.000064 0.079663 0.032668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.415803e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.4532728495 168 376 168 56 56 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.21769999999992 AuxInfo=1/0/N:10,11,8,9,7,6,12,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,11.1/rA:28SS1ONNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s4;s3s5;s4;s4;s5;s5;s1s2s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.133775 0.000000 2.714824 2.657939 0.000000 2.931785 4.611298 5.483468 0.000000 4.415326 5.102223 2.458219 7.345522 0.000000 2.088514 3.214021 4.295982 1.399095 6.380792 0.000000 3.029125 4.192863 1.623371 5.955754 1.395642 5.031713 0.000000 3.517746 5.505374 6.109555 1.472991 7.753916 2.462267 6.375865 0.000000 3.515937 5.424373 6.056889 1.473237 7.724356 2.461246 6.356454 2.490176 0.000000 5.236864 5.523692 3.103687 8.121497 1.475965 7.092370 2.458944 8.384124 8.705551 0.000000 5.228970 5.536280 3.107700 8.093394 1.475917 7.091173 2.458773 8.702774 8.298552 2.489268 0.000000 1.834670 1.702133 1.362890 4.265757 3.736218 2.996585 2.617530 5.002269 4.948053 4.372775 4.376009 0.000000 2.535081 2.976010 4.344033 2.106170 6.520443 1.097788 5.228858 2.687671 3.426600 7.014326 7.342113 3.042589 0.000000 2.532757 2.863660 4.288104 2.108788 6.493134 1.097975 5.210116 3.429032 2.689453 7.292484 6.990731 2.975555 1.815759 0.000000 2.847875 4.450228 2.172737 5.645384 2.092165 4.855218 1.101567 6.182991 5.799539 3.419823 2.670527 2.838081 5.279451 4.950732 0.000000 2.858423 4.441432 2.171000 5.674788 2.092367 4.857078 1.101513 5.849448 6.222293 2.672548 3.419581 2.836506 4.941821 5.262179 1.830762 0.000000 3.285139 5.780714 5.882406 2.155680 7.222836 2.942115 5.871611 1.112600 2.852458 7.869546 8.238662 4.955902 3.242925 3.944428 5.658204 5.256136 0.000000 4.556699 6.485804 7.187050 2.117853 8.804549 3.356848 7.423129 1.104369 2.710986 9.463680 9.729911 6.062446 3.615541 4.190496 7.166935 6.898858 1.799435 0.000000 3.747412 5.290864 6.081850 2.116402 7.823085 2.626822 6.486298 1.102867 3.423670 8.273680 8.856039 4.962148 2.376350 3.649444 6.476774 5.882848 1.794996 1.790665 0.000000 3.745622 5.148041 5.993130 2.116804 7.774653 2.625790 6.455186 3.423656 1.102796 8.819364 8.173626 4.870284 3.647505 2.378139 5.846331 6.499853 3.861474 3.686242 4.218671 0.000000 4.554926 6.418183 7.142681 2.117627 8.778453 3.356024 7.406255 2.709882 1.104419 9.745889 9.374145 6.018212 4.187680 3.617996 6.842403 7.213509 3.170012 2.460375 3.685685 1.790853 0.000000 3.281801 5.693398 5.820070 2.155622 7.186289 2.940180 5.846941 2.853028 1.112431 8.247551 7.759399 4.893534 3.941663 3.242757 5.185604 5.711687 2.771069 3.172381 3.861564 1.794492 1.799799 0.000000 5.036907 5.623795 3.336616 7.811515 2.119305 6.863458 2.617719 7.890003 8.501732 1.103436 3.426721 4.410148 6.700235 7.223698 3.642903 2.351784 7.324840 8.957365 7.711439 8.744942 9.493947 8.049435 0.000000 5.427238 5.070223 2.988015 8.243026 2.156074 7.090081 2.944942 8.591262 8.917146 1.109877 2.829870 4.226976 6.908909 7.201773 3.940691 3.249401 8.206714 9.690886 8.390342 8.949038 9.977307 8.583493 1.793495 0.000000 6.253095 6.582186 4.140125 9.153236 2.118860 8.157919 3.349791 9.390533 9.677805 1.104790 2.724693 5.441352 8.107651 8.348558 4.173061 3.585320 8.818600 10.457254 9.305302 9.792495 10.712554 9.156501 1.790363 1.800327 0.000000 5.030058 5.655846 3.351813 7.769311 2.119362 6.869970 2.621305 8.461909 7.786720 3.426382 1.103510 4.425161 7.281045 6.707614 2.353293 3.643824 7.989262 9.435353 8.747794 7.613003 8.841897 7.183496 4.227609 3.840043 3.703611 0.000000 6.248380 6.589644 4.141114 9.130656 2.118494 8.157948 3.351030 9.678892 9.316874 2.719463 1.104759 5.442771 8.392888 8.086839 3.588461 4.173850 9.153130 10.701997 9.828546 9.218147 10.379324 8.723871 3.703473 3.158086 2.486371 1.790160 0.000000 5.411424 5.078631 2.986953 8.204382 2.156537 7.080657 2.940665 8.923804 8.472820 2.835241 1.109944 4.223705 7.264810 6.857806 3.239558 3.938783 8.586945 9.967485 9.010596 8.241389 9.570512 8.061176 3.841495 2.728319 3.174087 1.793942 1.800056 0.000000 C7H16N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.21769999999992 AuxInfo=1/0/N:10,11,8,9,7,6,12,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,11.1/rA:28SS1ONNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s4;s3s5;s4;s4;s5;s5;s1s2s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1900834 0.2849998 0.2553814 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= 6328 NPrTT= 30188 LenC2= 5556 LenP2D= 17206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.64D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1256.19755978439 -1256.18779291950 0.009766864894 -1256.33430921711 -0.146516297609 -1256.36251384969 -0.028204632584 -1256.38807945481 -0.025565605123 -1256.38929206836 -0.001212613544 -1256.38943714280 -0.000145074445 -1256.38954577271 -0.000108629904 -1256.38954855984 -0.000002787132 -1256.38979673388 -0.000248174036 -1256.38979681558 -0.000000081709 -1256.38979687318 -0.000000057595 -1256.38979699036 -0.000000117178 -1256.38979700226 -0.000000011898 -1256.38979700312 -0.000000000863 -1256.38979700317 -0.000000000051 -1256.38979700320 -0.000000000028 -1256.38979700319 0.000000000004 -1256.38979700 18 1.251992275489e+03 -4.796468556604e+03 1.372633211262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191937. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.21D-15 1.15D-09 XBig12= 3.31D+02 1.33D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.21D-15 1.15D-09 XBig12= 1.36D+02 2.92D+00. 84 vectors produced by pass 2 Test12= 7.21D-15 1.15D-09 XBig12= 1.66D+00 1.53D-01. 84 vectors produced by pass 3 Test12= 7.21D-15 1.15D-09 XBig12= 8.29D-04 3.58D-03. 47 vectors produced by pass 4 Test12= 7.21D-15 1.15D-09 XBig12= 1.65D-07 6.34D-05. 6 vectors produced by pass 5 Test12= 7.21D-15 1.15D-09 XBig12= 1.26D-11 4.23D-07. 2 vectors produced by pass 6 Test12= 7.21D-15 1.15D-09 XBig12= 1.36D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.447 -0.027 139.118 -0.096 0.246 91.176 312.973 20.728 312.124 -0.183 1.554 135.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT901.900S Sun Jan 7 12:44:10 2018 -88.07172 -88.02323 -18.78643 -14.02927 -14.02185 -9.99857 -9.97883 -9.95456 -9.93094 -9.93047 -9.92449 -9.92440 -7.67278 -7.62529 -5.69521 -5.69021 -5.68430 -5.64878 -5.64181 -5.63614 -0.95586 -0.87176 -0.86478 -0.70607 -0.67177 -0.66147 -0.65521 -0.65055 -0.61911 -0.54580 -0.53934 -0.48555 -0.45278 -0.44807 -0.44788 -0.44372 -0.42772 -0.40134 -0.38742 -0.37453 -0.36457 -0.35910 -0.35666 -0.35364 -0.34976 -0.34569 -0.34009 -0.33831 -0.31924 -0.29882 -0.26553 -0.21766 -0.19971 -0.18849 -0.18414 -0.16428 -0.04827 -0.02238 0.01491 0.02503 0.06976 0.07648 0.09305 0.09442 0.09707 0.09762 0.12938 0.13642 0.13819 0.13958 0.14638 0.15244 0.15646 0.16484 0.16947 0.17339 0.17598 0.18854 0.19064 0.19727 0.20104 0.21290 0.21982 0.22569 0.22821 0.23568 0.27480 0.27561 0.27725 0.28696 0.30501 0.30683 0.30834 0.31586 0.32801 0.34212 0.34767 0.36023 0.36941 0.37970 0.39053 0.40648 0.43839 0.44170 0.45916 0.52781 0.55304 0.57674 0.60135 0.61595 0.62503 0.62964 0.64480 0.67067 0.69214 0.71354 0.72555 0.75270 0.76393 0.80958 0.82670 0.84960 0.85850 0.89320 0.91856 0.92476 0.92528 0.93926 0.97437 0.99980 1.01561 1.02707 1.04111 1.06235 1.07513 1.10615 1.11296 1.12160 1.13785 1.14597 1.18473 1.23138 1.23964 1.24815 1.25906 1.37625 1.39748 1.69440 5.15145 5.15974 5.16036 5.20520 5.21526 5.32103 7.33515 7.44749 22.39149 22.46215 22.47930 22.55852 22.56419 22.57037 22.57744 31.46919 31.48272 41.51381 191.56221 191.69061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O N N C C C C C C C H H H H H H H H H H H H H H H H 0.045795 -0.010851 -0.183891 -0.042354 -0.070453 -0.537369 -0.297212 -0.589219 -0.589626 -0.592844 -0.592924 -0.364507 0.292808 0.295640 0.248538 0.249210 0.224133 0.225655 0.234092 0.234900 0.225209 0.224714 0.222759 0.241347 0.221257 0.222582 0.221211 0.241398 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O N N C C C C C C C 0.045795 -0.010851 -0.183891 -0.042354 -0.070453 0.051079 0.200536 0.094661 0.095197 0.092520 0.092268 -0.364507 0.00000 2.69905101e-01 -1.86565902e+00 2.94035652e-03 2.02447147e+02 -2.67630551e-02 1.39117784e+02 -9.59067623e-02 2.45519262e-01 9.11761852e+01 -6.5288 -0.0014 0.0028 0.0030 2.9834 8.7689 11.6754 20.2887 39.4874 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4075 20.2133 39.4685 57.8219 59.8554 102.9722 127.1105 142.4798 159.2627 161.7299 181.2722 182.4277 195.5876 205.9149 289.4810 308.3390 347.2023 381.7560 405.5077 437.1101 442.4955 450.0321 513.1447 529.1843 578.2547 627.1957 826.5949 834.7093 881.7662 950.7173 973.7366 1048.6752 1052.1569 1081.4999 1083.2617 1084.1663 1097.1424 1110.0181 1134.9057 1135.2162 1141.3096 1157.4341 1206.7695 1299.2913 1306.7714 1311.6908 1360.9756 1371.9685 1413.5852 1424.7751 1424.8467 1429.0122 1457.7600 1458.3700 1459.0299 1465.6388 1471.0505 1471.8722 1475.2976 1482.5957 1499.8329 1507.4358 2929.9110 2936.0673 2951.3811 2956.3418 3033.3665 3041.4814 3042.4589 3044.3279 3044.7603 3071.4038 3087.9386 3092.5565 3095.0199 3099.1269 3125.5392 3169.7318 3.7190 3.4852 3.3953 4.3678 3.8363 2.7590 3.4143 4.5613 2.4294 3.9754 1.0290 1.0466 1.1750 1.4339 6.1943 5.5568 6.0667 2.6708 2.6915 1.9015 5.6836 1.9071 12.5078 5.9224 8.0309 14.4954 3.9800 3.9596 1.4190 9.5245 1.5715 1.5811 1.5433 1.3322 1.8291 1.3434 1.7345 1.2319 1.2497 1.6921 1.4725 1.9359 1.1519 1.3355 2.4568 2.2533 2.3626 2.5410 1.1999 1.1388 1.1382 1.1469 1.1994 1.0423 1.0451 1.1410 1.0490 1.1197 1.0503 1.0505 1.1650 1.1864 1.0465 1.0473 1.0393 1.0404 1.0565 1.0852 1.0854 1.0937 1.0944 1.0576 1.1008 1.1006 1.1011 1.1012 1.1146 1.1154 0.0003 0.0008 0.0031 0.0086 0.0081 0.0172 0.0325 0.0546 0.0363 0.0613 0.0199 0.0205 0.0265 0.0358 0.3058 0.3113 0.4309 0.2293 0.2608 0.2141 0.6557 0.2276 1.9405 0.9771 1.5822 3.3596 1.6022 1.6254 0.6500 5.0722 0.8779 1.0244 1.0066 0.9181 1.2646 0.9303 1.2301 0.8943 0.9483 1.2848 1.1301 1.5280 0.9884 1.3283 2.4719 2.2842 2.5783 2.8180 1.4127 1.3621 1.3615 1.3799 1.5018 1.3061 1.3109 1.4441 1.3374 1.4292 1.3468 1.3605 1.5441 1.5884 5.2929 5.3194 5.3340 5.3575 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