Gaussian 09 GINC-KIMIK2025 CBGUSER 000246471 EM64L-G09RevD.01 25-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 228.16199999999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,7,8,10,11,6,5,13,9,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:30OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s3;s7s9;s8s9;s1s2s6;s4;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28975.inp" -scrdir="/scratch/" chk=000246471.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 000246471 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 13 13 14 14 15 15 16 16 17 17 18 12 30 12 4 9 13 6 7 8 12 19 20 10 21 11 22 10 11 23 24 14 15 16 25 17 26 18 27 18 28 29 1.3766 0.9953 1.207 1.2548 1.4433 1.444 1.5045 1.4028 1.4042 1.5017 1.1172 1.1163 1.3949 1.0894 1.393 1.0945 1.4066 1.4094 1.0923 1.0921 1.407 1.4088 1.3959 1.0914 1.3956 1.0909 1.3991 1.0894 1.3996 1.0893 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 12 4 3 6 6 7 5 5 5 12 12 19 5 5 10 5 5 11 3 3 10 7 7 9 8 8 9 1 1 2 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 9 13 7 8 8 12 19 20 19 20 20 10 21 21 11 22 22 10 11 11 9 23 23 9 24 24 2 6 6 14 15 15 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 112.9028 117.7221 117.8198 119.6359 120.3282 120.0206 112.3409 109.3402 111.2551 108.6402 109.7673 105.2185 120.1281 120.3842 119.4874 120.2643 119.8077 119.9229 125.2024 114.5775 120.2007 119.763 120.3175 119.9194 119.6227 120.5022 119.8749 119.9728 109.4048 130.6032 125.053 114.5014 120.4224 119.4642 119.9986 120.5372 119.3806 119.8969 120.7224 120.257 119.7673 119.9756 120.3032 119.7668 119.9299 120.172 119.9349 119.893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 30 30 9 4 4 3 3 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 19 19 20 20 5 5 21 21 5 5 22 22 3 3 11 11 3 3 10 10 4 4 15 15 4 4 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 28 1 1 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 4 9 9 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 6 13 10 11 14 15 12 19 20 12 19 20 10 21 10 21 11 22 11 22 1 2 1 2 1 2 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 1.2404 179.8062 -179.3262 14.1533 -167.4532 15.099 -166.6574 -131.6273 107.6775 -8.1097 49.7956 -70.8996 173.3132 -178.4137 1.7781 0.1678 -179.6404 178.3222 -2.4959 -0.2494 178.9325 123.7387 -57.8978 -115.1636 63.2 -0.6062 177.7573 0.0381 -179.8757 179.848 -0.0657 0.1232 179.9986 -179.0577 0.8177 178.1454 -1.9405 -0.1641 179.75 -178.3977 1.7261 0.0834 -179.7928 178.1453 -1.8837 -0.0013 179.9697 -178.5363 1.5579 -0.2037 179.8905 0.1584 -179.9245 -179.8124 0.1046 0.2528 -179.8213 -179.8422 0.0837 -0.1103 179.9131 179.9728 -0.0037 -0.098 179.8785 179.9762 -0.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7212 LenP2D= 23598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.69D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00124 0.00562 0.01124 0.01555 0.01869 0.01926 0.02005 0.02022 0.02057 0.02059 0.02068 0.02076 0.02095 0.02097 0.02100 0.02104 0.02113 0.02114 0.02119 0.02130 0.02136 0.02392 0.04114 0.05440 0.06676 0.07963 0.09785 0.13286 0.15302 0.15989 0.16000 0.16000 0.16001 0.16002 0.16004 0.16009 0.16066 0.16298 0.21061 0.22004 0.22008 0.22161 0.23030 0.23256 0.23805 0.24530 0.25011 0.25084 0.25407 0.25625 0.26008 0.31656 0.31887 0.32188 0.32867 0.34239 0.34560 0.34575 0.34654 0.34721 0.34884 0.34892 0.34908 0.34948 0.36136 0.39009 0.40123 0.41213 0.41598 0.41723 0.42936 0.44711 0.44793 0.44926 0.45493 0.45949 0.46488 0.46889 0.48179 0.49097 0.51255 0.73405 1.10393 RFO step: Lambda=-1.68785401D-08. 1 2 3 0.00140911 0.00000109 0.00000000 0.00000065 0.00000001 0.00000001 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 R28 R29 R30 R31 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 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.64768 1.88271 2.36159 2.47366 2.70822 2.70996 2.89002 2.68531 2.68112 2.87793 2.08775 2.08008 2.65663 2.07188 2.66048 2.07038 2.68976 2.68332 2.06753 2.06897 2.69214 2.68334 2.65862 2.06778 2.66582 2.06937 2.68208 2.07091 2.67345 2.06981 2.07071 1.90931 1.99804 1.99956 2.10131 2.10218 2.07970 1.93837 1.91921 1.93024 1.86804 1.90584 1.90075 2.11112 2.08175 2.09032 2.09875 2.08758 2.09680 2.18353 2.01166 2.08799 2.08791 2.12249 2.07278 2.10089 2.11883 2.06347 2.13571 1.94172 2.20563 2.18083 2.00809 2.09427 2.08586 2.07218 2.12515 2.09657 2.06361 2.12300 2.10274 2.09164 2.08881 2.09265 2.09414 2.09640 2.09429 2.09348 2.09541 0.02828 -3.09693 3.14006 -0.00179 3.14127 -0.00067 3.14128 -1.99258 2.22622 0.12635 1.14782 -0.91655 -3.01642 -3.13595 0.00763 0.00681 -3.13280 3.13677 -0.01612 -0.00599 3.12430 1.76520 -1.35921 -2.42292 0.73586 -0.36797 2.79080 -0.00242 3.13951 3.13718 -0.00408 0.00084 -3.14059 -3.12939 0.01236 3.14032 -0.00160 -0.00280 3.13847 -3.13938 0.00206 0.00360 -3.13815 -3.14132 0.00007 -0.00011 3.14128 3.14135 -0.00013 0.00010 -3.14137 0.00003 3.14147 -3.14135 0.00009 -0.00001 -3.14158 3.14146 -0.00011 0.00006 3.14157 -3.14138 0.00013 -0.00007 -3.14158 3.14150 -0.00001 0.00000 0.00000 0.00007 -0.00004 0.00004 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00006 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00011 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00003 0.00007 -0.00007 0.00000 -0.00018 0.00003 0.00003 -0.00002 0.00006 0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00008 -0.00003 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00015 -0.00007 -0.00024 -0.00058 -0.00044 -0.00060 -0.00044 0.00195 0.00206 0.00193 0.00158 0.00170 0.00156 -0.00037 -0.00026 -0.00001 0.00010 0.00038 0.00025 0.00002 -0.00011 0.00046 0.00055 0.00038 0.00047 0.00049 0.00058 -0.00003 0.00003 -0.00013 -0.00008 0.00000 -0.00008 0.00013 0.00005 0.00020 0.00015 0.00005 -0.00001 -0.00017 -0.00010 -0.00003 0.00004 0.00014 0.00012 -0.00003 -0.00005 -0.00009 -0.00009 0.00007 0.00006 -0.00002 -0.00003 0.00000 -0.00001 -0.00006 -0.00003 -0.00005 -0.00003 0.00003 -0.00001 0.00005 0.00001 0.00001 0.00004 -0.00002 0.00002 0.00001 0.00000 0.00004 -0.00001 0.00008 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00008 -0.00003 0.00002 0.00001 -0.00001 0.00006 0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00007 0.00002 0.00005 0.00006 0.00009 0.00004 -0.00024 0.00068 0.00066 0.00061 0.00066 0.00064 0.00059 -0.00007 -0.00015 -0.00005 -0.00014 0.00009 0.00008 0.00007 0.00006 0.00022 0.00016 0.00028 0.00023 0.00025 0.00020 0.00001 -0.00001 0.00010 0.00008 -0.00005 -0.00001 -0.00004 0.00000 0.00004 0.00006 0.00001 0.00003 -0.00002 -0.00006 0.00001 -0.00003 -0.00014 -0.00018 0.00015 0.00012 0.00009 0.00014 -0.00018 -0.00013 -0.00003 -0.00004 0.00001 0.00000 0.00008 0.00008 0.00003 0.00003 -0.00007 -0.00001 -0.00006 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00007 0.00009 0.00004 0.00002 -0.00002 0.00002 0.00009 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00006 0.00004 -0.00005 0.00001 -0.00019 0.00009 0.00004 -0.00003 0.00001 0.00008 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00008 -0.00005 -0.00019 -0.00052 -0.00034 -0.00056 -0.00068 0.00262 0.00272 0.00254 0.00224 0.00234 0.00215 -0.00043 -0.00042 -0.00006 -0.00004 0.00047 0.00033 0.00009 -0.00005 0.00068 0.00071 0.00066 0.00069 0.00075 0.00078 -0.00002 0.00002 -0.00003 0.00000 -0.00006 -0.00009 0.00009 0.00005 0.00024 0.00021 0.00006 0.00002 -0.00019 -0.00016 -0.00002 0.00001 0.00000 -0.00006 0.00012 0.00007 0.00000 0.00005 -0.00011 -0.00006 -0.00005 -0.00007 0.00001 -0.00002 0.00002 0.00005 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00005 0.00003 0.00003 0.00000 2.64768 1.88272 2.36161 2.47359 2.70831 2.71000 2.89003 2.68529 2.68114 2.87802 2.08772 2.08007 2.65665 2.07189 2.66048 2.07037 2.68975 2.68331 2.06753 2.06897 2.69213 2.68332 2.65864 2.06778 2.66583 2.06938 2.68208 2.07091 2.67346 2.06981 2.07071 1.90930 1.99808 1.99950 2.10135 2.10213 2.07971 1.93819 1.91930 1.93028 1.86801 1.90585 1.90082 2.11111 2.08177 2.09031 2.09875 2.08754 2.09684 2.18350 2.01166 2.08802 2.08790 2.12249 2.07279 2.10086 2.11885 2.06347 2.13575 1.94170 2.20560 2.18079 2.00810 2.09430 2.08585 2.07218 2.12515 2.09655 2.06363 2.12301 2.10273 2.09163 2.08883 2.09265 2.09414 2.09639 2.09430 2.09350 2.09539 0.02820 -3.09698 3.13987 -0.00231 3.14093 -0.00123 3.14060 -1.98996 2.22894 0.12889 1.15007 -0.91422 -3.01427 -3.13639 0.00721 0.00676 -3.13284 3.13725 -0.01579 -0.00590 3.12425 1.76588 -1.35849 -2.42225 0.73656 -0.36723 2.79158 -0.00244 3.13952 3.13714 -0.00408 0.00079 -3.14068 -3.12930 0.01242 3.14056 -0.00139 -0.00275 3.13849 -3.13957 0.00191 0.00358 -3.13814 -3.14132 0.00001 0.00002 3.14135 3.14135 -0.00008 -0.00001 -3.14144 -0.00002 3.14139 -3.14134 0.00007 0.00002 -3.14153 3.14144 -0.00011 0.00003 3.14156 -3.14139 0.00014 -0.00002 -3.14156 3.14152 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.005563 0.001409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.502478e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 13 13 14 14 15 15 16 16 17 17 18 12 30 12 4 9 13 6 7 8 12 19 20 10 21 11 22 10 11 23 24 14 15 16 25 17 26 18 27 18 28 29 1.4011 0.9963 1.2497 1.309 1.4331 1.434 1.5293 1.421 1.4188 1.5229 1.1048 1.1007 1.4058 1.0964 1.4079 1.0956 1.4234 1.42 1.0941 1.0949 1.4246 1.42 1.4069 1.0942 1.4107 1.0951 1.4193 1.0959 1.4147 1.0953 1.0958 -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 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 A48 12 4 3 6 6 7 5 5 5 12 12 19 5 5 10 5 5 11 3 3 10 7 7 9 8 8 9 1 1 2 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 9 13 7 8 8 12 19 20 19 20 20 10 21 21 11 22 22 10 11 11 9 23 23 9 24 24 2 6 6 14 15 15 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 109.3952 114.479 114.5661 120.3963 120.4458 119.1579 111.0606 109.9627 110.5948 107.0306 109.1965 108.9047 120.9581 119.2752 119.7665 120.2494 119.6098 120.1376 125.1072 115.2598 119.6329 119.6285 121.6098 118.7617 120.3719 121.4002 118.228 122.3673 111.2521 126.373 124.9525 115.0548 119.9927 119.5109 118.7271 121.762 120.1246 118.2363 121.6391 120.478 119.8422 119.6798 119.8998 119.9853 120.1149 119.994 119.9477 120.0583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 30 30 9 4 4 3 3 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 19 19 20 20 5 5 21 21 5 5 22 22 3 3 11 11 3 3 10 10 4 4 15 15 4 4 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 1 1 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 4 9 9 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 6 13 10 11 14 15 12 19 20 12 19 20 10 21 10 21 11 22 11 22 1 2 1 2 1 2 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 1.6202 -177.4412 179.9122 -0.1025 179.9815 -0.0385 179.9823 -114.1666 127.5532 7.2396 65.7655 -52.5146 -172.8283 -179.6768 0.437 0.3902 -179.496 179.724 -0.9237 -0.3431 179.0093 101.1387 -77.8767 -138.8229 42.1617 -21.0833 159.9013 -0.1387 179.8804 179.747 -0.2339 0.0483 -179.9427 -179.3007 0.7084 179.9269 -0.0917 -0.1606 179.8208 -179.8731 0.1181 0.206 -179.8028 -179.9843 0.0038 -0.0061 179.982 179.9859 -0.0072 0.0056 -179.9875 0.0015 179.9928 -179.9862 0.005 -0.0004 -179.9993 179.9924 -0.0065 0.0037 179.9989 -179.9876 0.0076 -0.0043 -179.9994 179.9947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,14,15,7,8,10,11,6,5,13,9,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:30OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s3;s7s9;s8s9;s1s2s6;s4;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238782 0.000000 7.426541 6.611753 0.000000 8.113640 7.564113 1.254752 0.000000 3.469218 3.097697 4.236284 5.005108 0.000000 2.350297 2.464009 5.739845 6.489880 1.504545 0.000000 4.309578 4.401631 3.781998 4.237855 1.402836 2.513753 0.000000 4.211312 3.042694 3.694224 4.719318 1.404171 2.523671 2.431192 0.000000 6.035882 5.330410 1.443309 2.311370 2.797364 4.301603 2.423349 2.422349 0.000000 5.544916 5.364819 2.530310 2.851764 2.424517 3.798084 1.394947 2.805549 1.406638 0.000000 5.468218 4.315206 2.400377 3.533376 2.425634 3.804102 2.808105 1.392985 1.409429 2.441248 0.000000 1.376614 1.207007 6.469050 7.294393 2.497296 1.501719 3.651553 2.996299 5.083416 4.808768 4.329774 0.000000 9.511873 8.856866 2.313165 1.444008 6.406063 7.901106 5.678097 5.994184 3.645110 4.290063 4.704963 8.667363 0.000000 10.262434 9.331528 2.853470 2.529502 7.074511 8.573586 6.549497 6.430319 4.290360 5.208495 5.059961 9.289184 1.406956 0.000000 10.284125 9.856879 3.532029 2.399390 7.333876 8.792798 6.431344 7.094272 4.701123 5.055221 5.881399 9.574342 1.408768 2.443661 0.000000 11.632264 10.691975 4.239536 3.780210 8.467388 9.967505 7.908963 7.814904 5.678597 6.549062 6.437287 10.671464 2.420806 1.395940 2.806948 0.000000 11.650149 11.148854 4.718848 3.694409 8.683128 10.154803 7.811839 8.364964 5.992063 6.428454 7.095580 10.917768 2.421032 2.805897 1.395581 2.425816 0.000000 12.268111 11.528352 5.002716 4.232696 9.184874 10.684050 8.462763 8.681310 6.402118 7.070434 7.334272 11.415752 2.793008 2.423682 2.424383 1.399074 1.399594 0.000000 3.056172 2.842230 6.171280 6.992248 2.150635 1.117234 3.158244 2.901552 4.775887 4.365048 4.181205 2.139132 8.367201 8.926869 9.339594 10.318607 10.674905 11.117185 0.000000 2.349758 3.311845 6.252833 6.830075 2.174268 1.116281 2.613906 3.451264 4.818336 4.006529 4.598524 2.152933 8.269855 9.077378 9.025395 10.456567 10.411454 11.060735 1.774556 0.000000 4.292826 4.891062 4.674544 4.930541 2.168076 2.723004 1.089357 3.420889 3.408801 2.151410 3.897456 3.935603 6.354691 7.336897 6.942671 8.658063 8.329042 9.096372 3.366055 2.352923 0.000000 4.100376 2.417304 4.558703 5.664760 2.167419 2.730796 3.421580 1.094543 3.416421 3.899986 2.158601 2.766898 6.862248 7.159352 8.018669 8.517312 9.245191 9.467067 2.921035 3.809155 4.324038 0.000000 6.333254 6.376416 2.793402 2.616500 3.416753 4.675062 2.162692 3.897810 2.168966 1.092282 3.429928 5.737584 3.972561 5.077327 4.483892 6.323078 5.860837 6.654127 5.243761 4.687248 2.482544 4.992236 0.000000 6.215228 4.759599 2.579982 3.814597 3.418749 4.684712 3.900205 2.162755 2.170872 3.429035 1.092128 5.016997 4.730913 4.801408 6.009063 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2.164623 3.438891 1.094851 5.193685 4.752989 4.721309 6.106085 6.047855 7.182572 7.159856 4.919202 5.603572 5.011378 2.528435 4.327732 0.000000 9.401461 8.801069 2.500050 2.780495 6.610483 8.116908 6.283465 5.770009 3.863568 5.030411 4.362241 8.693455 2.173785 1.094221 3.445407 2.190283 3.934079 3.455804 8.456567 8.710874 7.195979 6.381925 5.125190 3.891156 0.000000 9.601067 10.025289 3.867829 2.567211 7.159273 8.566220 6.037679 7.174264 4.745200 4.713056 6.100846 9.387481 2.164898 3.443460 1.095066 3.922111 2.193151 3.449360 9.189781 8.631621 6.366890 8.191752 3.883417 6.436645 4.329764 0.000000 11.841942 11.294074 4.884091 4.697965 9.104078 10.620875 8.661143 8.298205 6.304726 7.330078 6.890384 11.193769 3.441096 2.171330 3.923317 1.095876 3.444612 2.180744 10.969453 11.168659 9.492215 8.892369 7.199064 6.379775 2.528275 5.017986 0.000000 12.007790 12.282223 5.717672 4.583275 9.518380 10.975894 8.490588 9.340198 6.890127 7.122407 8.115336 11.749416 3.445527 3.935439 2.175812 3.447770 1.095297 2.180839 11.552809 11.112954 8.884073 10.280809 6.378719 8.198404 5.029365 2.532583 4.349956 0.000000 12.959680 12.809203 6.084427 5.354299 10.305407 11.829388 9.550006 9.783151 7.479441 8.145612 8.413969 12.504547 3.924331 3.443239 3.438960 2.183549 2.180626 1.095773 12.293719 12.181219 10.175946 10.555633 7.678462 8.163869 4.361487 4.359803 2.508944 2.513130 0.000000 0.996289 2.403918 7.704025 8.359819 4.126586 3.283179 4.799156 4.808729 6.412006 5.915935 5.921131 1.970471 9.684990 10.330807 10.534673 11.682607 11.867539 12.395618 4.005237 3.426554 4.750071 4.767778 6.637525 6.650760 9.867858 10.232998 12.281233 12.583720 13.458512 0.000000 1.6338822 0.1285151 0.1234268 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= 190 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7215 LenP2D= 23603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.24D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 190 190 190 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -799.264913525499 -799.247929145112 0.016984380387 -799.469482357919 -0.221553212807 -799.463214213707 0.006268144212 -799.550194096529 -0.086979882822 -799.562089809477 -0.011895712948 -799.563452517407 -0.001362707930 -799.563678603873 -0.000226086466 -799.563694200858 -0.000015596985 -799.563761657929 -0.000067457071 -799.563760196259 0.000001461670 -799.563761987438 -0.000001791179 -799.563761992773 -0.000000005335 -799.563762010147 -0.000000017374 -799.563762012427 -0.000000002280 -799.563762012460 -0.000000000033 -799.563762012493 -0.000000000033 -799.563762012 17 7.964673968013e+02 -4.096559269155e+03 1.384513966759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22619886e-01 -3.82239653e-01 -3.44911170e-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 29 30 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.014719254 -0.005527502 -0.026835558 0.010424384 0.045858131 0.052177333 -0.024938915 0.021130146 0.044885947 0.024693458 -0.018919444 -0.046385789 -0.006125441 -0.001673996 0.000201381 -0.006117596 -0.020655704 -0.000522424 0.001666053 -0.002752541 -0.003995448 -0.004827937 0.006826186 0.008409490 0.016115140 0.002485907 0.002590807 0.007164120 -0.005822032 -0.008657720 0.004297348 0.002615214 0.004145910 -0.012538296 -0.033219524 -0.034104145 -0.016226501 -0.002352564 -0.002205050 -0.005846531 0.002155568 0.009610604 -0.003542854 -0.002304505 -0.004522373 0.001655593 0.002332285 0.009438695 0.006012137 -0.000792239 -0.009654334 0.012031114 0.000942585 -0.000898132 0.000357210 0.005420080 -0.001698806 0.002516766 0.007749791 0.006230648 -0.002985095 -0.002562906 -0.002532255 -0.000293249 -0.000485514 -0.000260781 0.003163916 0.000117146 -0.000091828 0.003254369 -0.000234573 0.000173431 -0.003336573 -0.000215085 0.000720992 -0.003542660 -0.000843394 -0.000615583 0.002104802 0.000697355 0.003732252 0.002405415 -0.000429800 -0.003408628 0.004569863 0.000164756 0.000175240 0.002609212 0.000296174 0.003896125 0.052177333 0.013653263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.576403975627 -799.576418782192 -0.000014806564 -799.576418737257 0.000000044935 -799.576418974351 -0.000000237095 -799.576418997134 -0.000000022782 -799.576419002279 -0.000000005146 -799.576419002606 -0.000000000327 -799.576419002647 -0.000000000041 -799.576419002664 -0.000000000018 -799.576419003 9 7.957095238925e+02 -4.081590902273e+03 1.377479783237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820513 -18.776141 -14.039501 -14.039309 -10.048921 -9.940798 -9.939824 -9.936845 -9.930946 -9.918835 -9.918467 -9.916363 -9.916255 -9.915967 -9.915066 -9.914975 -9.914576 -9.912240 -1.025898 -0.946125 -0.941997 -0.800611 -0.784579 -0.744143 -0.709691 -0.687699 -0.684196 -0.664916 -0.616832 -0.571512 -0.563940 -0.555038 -0.538331 -0.513741 -0.478623 -0.459784 -0.449935 -0.436851 -0.425345 -0.421204 -0.409073 -0.400431 -0.394068 -0.384488 -0.384204 -0.381778 -0.381259 -0.363819 -0.347473 -0.340720 -0.337578 -0.324934 -0.317403 -0.311383 -0.307654 -0.302270 -0.285066 -0.255020 -0.241341 -0.237782 -0.235636 -0.209375 -0.180626 -0.119263 -0.063027 -0.047780 -0.045022 -0.032648 -0.007159 0.031022 0.088420 0.090259 0.098684 0.100686 0.104079 0.117168 0.126029 0.131500 0.140692 0.145658 0.151824 0.153104 0.155775 0.158644 0.162298 0.173011 0.188396 0.192245 0.198841 0.211049 0.221232 0.232632 0.237530 0.255349 0.265008 0.269290 0.270682 0.278481 0.294155 0.303539 0.309550 0.322210 0.325093 0.327935 0.330991 0.332184 0.342787 0.345371 0.345675 0.355056 0.356201 0.365391 0.372722 0.375999 0.382508 0.387532 0.393031 0.396286 0.405409 0.408702 0.412674 0.417355 0.422614 0.426870 0.433151 0.435838 0.455761 0.461729 0.471930 0.477636 0.485021 0.492367 0.517596 0.530095 0.564009 0.575885 0.588211 0.602860 0.610548 0.611420 0.615865 0.629641 0.632996 0.633503 0.650065 0.662385 0.675379 0.688180 0.694514 0.699581 0.735163 0.769899 0.790001 0.802819 0.814509 0.847395 0.882325 0.900634 0.918701 0.925242 0.936632 0.943639 0.952956 0.964395 0.980632 0.994978 1.009729 1.032386 1.044778 1.054943 1.067652 1.117293 1.122434 1.160041 1.181726 1.223573 1.250301 1.291105 1.296326 1.334772 1.459014 1.475749 1.486035 1.543639 1.580577 1.649731 22.262738 22.273062 22.414324 22.529506 22.542035 22.548452 22.567471 22.612803 22.626375 22.644282 22.663232 22.701701 22.760282 22.770183 31.480008 31.593003 41.436968 41.507329 29.116243 29.117198 22.045862 22.045012 15.957993 15.954750 15.955030 15.956109 15.954841 15.954752 15.956281 15.954310 15.955859 15.956020 15.954849 15.954550 15.954451 15.954800 2.514290 2.857591 2.089661 1.548086 1.528139 1.636256 1.647483 1.614514 1.617529 1.730052 1.812357 1.772978 1.475017 1.517764 1.606744 1.423549 1.209742 1.496147 1.311886 1.431263 1.496546 2.077733 1.445939 1.363714 1.494287 1.378581 1.241382 1.223335 1.305310 1.477294 2.064031 1.626086 1.153130 1.546677 1.518790 1.202990 1.411738 1.598301 2.399078 1.400482 2.102301 1.263278 1.145246 1.406329 1.972227 1.724932 2.244463 1.381692 1.390575 1.628829 1.808225 1.551002 1.411283 1.472954 1.335780 1.572371 1.883568 1.611433 1.141713 1.250400 1.264976 1.279108 1.318088 1.326093 1.532008 1.393504 1.642359 1.493100 1.377621 2.176183 1.155653 1.033395 1.209692 1.485227 1.645651 1.488033 1.867069 1.382878 1.315779 1.609392 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PT3121.700S 2018-01-25T17:11:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.413968 -0.206383 -0.095312 -0.102958 0.473859 -0.632536 -0.422243 -0.336806 0.161613 -0.302219 -0.358208 0.203256 0.181064 -0.313830 -0.349651 -0.201654 -0.201813 -0.240916 0.253598 0.255710 0.240740 0.273939 0.271835 0.256944 0.271554 0.256004 0.233292 0.234041 0.234658 0.376393 0.00000 -9.94080 -9.93982 -9.93684 -9.93095 -9.91884 -9.91847 -9.91636 -9.91625 -9.91597 -9.91507 -9.91497 -9.91458 -9.91224 -1.02590 -0.94612 -0.94200 -0.80061 -0.78458 -0.74414 -0.70969 -0.68770 -0.68420 -0.66492 -0.61683 -0.57151 -0.56394 -0.55504 -0.53833 -0.51374 -0.47862 -0.45978 -0.44993 -0.43685 -0.42534 -0.42120 -0.40907 -0.40043 -0.39407 -0.38449 -0.38420 -0.38178 -0.38126 -0.36382 -0.34747 -0.34072 -0.33758 -0.32493 -0.31740 -0.31138 -0.30765 -0.30227 -0.28507 -0.25502 -0.24134 -0.23778 -0.23564 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.13239 0.85935 0.95790 0.88190 1.20877 1.11239 1.11843 0.45505 0.33019 0.34917 1.13255 0.85915 0.97829 0.85034 1.07253 1.16034 1.14062 0.38541 0.33232 0.31924 1.15996 0.82996 0.90219 0.85522 0.94290 0.85821 1.03740 0.09088 0.26523 0.17048 1.15996 0.82996 0.90232 0.85559 0.94422 0.85749 1.03643 0.08863 0.26709 0.17722 1.17443 0.81400 0.75858 0.40350 0.87671 0.79442 0.89558 -0.14107 0.13661 -0.16075 1.17419 0.81416 0.72451 0.71767 0.87538 0.86573 0.96925 0.09980 0.12067 0.25570 1.17440 0.81403 0.75257 0.55925 0.92105 0.79229 0.89735 0.07727 0.23771 0.15893 1.17438 0.81406 0.75176 0.55725 0.92597 0.79050 0.90128 0.07934 0.20031 0.14508 1.17441 0.81402 0.77071 0.36188 0.84562 0.81941 0.91108 0.00387 0.17079 -0.03013 1.17438 0.81406 0.75491 0.54210 0.92989 0.77546 0.90609 0.04709 0.19771 0.14669 1.17441 0.81401 0.75681 0.55485 0.92643 0.77481 0.90208 0.05467 0.21934 0.16531 1.17472 0.81395 0.81327 0.24054 0.74602 0.87904 0.78497 0.15759 0.11547 0.06117 1.17442 0.81404 0.77270 0.34599 0.84410 0.81887 0.91117 0.00665 0.16923 -0.03444 1.17439 0.81409 0.75637 0.53743 0.93000 0.77544 0.90370 0.03685 0.20233 0.16409 1.17442 0.81405 0.75838 0.54714 0.92477 0.77572 0.90064 0.05258 0.22028 0.17182 1.17442 0.81415 0.75642 0.52745 0.91670 0.78584 0.90047 -0.01104 0.22281 0.11341 1.17442 0.81418 0.75663 0.51817 0.91955 0.78645 0.90020 0.02196 0.20611 0.10610 1.17444 0.81416 0.75921 0.53351 0.94081 0.77221 0.87978 0.14952 0.19209 0.01958 0.50515 0.24502 0.50912 0.24737 0.51519 0.24865 0.51254 0.22582 0.50935 0.21441 0.51166 0.23611 0.50966 0.21461 0.51200 0.23690 0.51520 0.25540 0.51542 0.25277 0.51536 0.25329 0.47281 0.14814 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 29 30 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.405547 -0.230796 -0.112443 -0.118927 0.447979 -0.617068 -0.384837 -0.339923 0.158335 -0.288398 -0.342732 0.213253 0.177268 -0.294713 -0.339784 -0.200630 -0.203765 -0.235324 0.249830 0.243514 0.236168 0.261639 0.276238 0.252232 0.275733 0.251093 0.229407 0.231806 0.231347 0.379045 0.00000 1.36891796e-01 -2.56699546e-01 -4.79226568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3479 -0.6525 -1.2181 1.4249 -81.6534 -104.5050 -99.9530 4.0253 6.4591 0.7094 13.7171 -9.1345 -4.5826 4.0253 6.4591 0.7094 94.8653 -7.8168 -29.4265 -20.6062 -1.1835 -64.9281 30.0044 -9.0222 -22.9126 42.2492 -8605.7842 -386.6738 -650.5915 164.4803 479.8993 121.4130 -121.3074 204.1208 -69.5624 -1657.8064 -1749.3895 -170.9608 -128.4797 153.2695 68.7413 0 -799.576419 7.255E-9 1.855E-5 10.1983223,-6.7913062,-3.4070161,2.9927128,4.8022141,0.5274215 C01 [X(C14H12N2O2)] 0.1368918 -0.2566995 -0.4792266 @ 0.000000092 -0.000003966 -0.000007493 -0.000008761 0.000045585 0.000055487 0.000071380 -0.000004806 -0.000030507 -0.000053743 0.000006105 0.000027184 0.000023668 -0.000007500 -0.000012947 -0.000022765 -0.000019591 0.000002747 -0.000027382 0.000008336 0.000010602 0.000010587 0.000005343 0.000019135 -0.000062846 -0.000009661 0.000002566 0.000026298 0.000003380 -0.000002672 0.000008666 -0.000001606 -0.000007461 0.000011177 -0.000034390 -0.000052143 0.000047113 0.000017182 -0.000006850 -0.000018117 -0.000005250 0.000004309 -0.000018838 -0.000006239 0.000006673 0.000011395 0.000000151 -0.000000951 0.000005376 -0.000001010 -0.000002262 -0.000004553 0.000004617 0.000005449 -0.000002535 0.000007854 -0.000003755 0.000005426 0.000000583 -0.000003246 0.000002548 -0.000002426 -0.000003365 -0.000004332 -0.000005138 -0.000005622 -0.000000198 0.000000160 0.000001351 0.000001181 -0.000000930 0.000000854 -0.000001763 -0.000000226 -0.000000649 0.000000202 0.000000342 -0.000000420 -0.000000998 0.000000454 0.000001805 0.000001621 0.000002312 -0.000000210 0.000001877 -0.000000791 -0.000002785 -0.000001774 0.000001125 0.000005178 228.16199999999986 AuxInfo=1/0/N:18,16,17,14,15,7,8,10,11,6,5,13,9,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:30OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s3;s7s9;s8s9;s1s2s6;s4;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000246471 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,7,8,10,11,6,5,13,9,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:30OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s3;s7s9;s8s9;s1s2s6;s4;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29808.inp" -scrdir="/scratch/" chk=000246471-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246471 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000033 0.040862 0.009017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.613205e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1108.8251627379 204 480 204 63 63 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 30 30 30 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 0 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,14,15,7,8,10,11,6,5,13,9,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:30OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s3;s7s9;s8s9;s1s2s6;s4;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323687 0.000000 7.129415 6.823910 0.000000 7.747176 7.770005 1.309006 0.000000 3.334709 3.219103 4.269894 5.017088 0.000000 2.414385 2.477587 5.798814 6.521544 1.529330 0.000000 3.958800 4.456931 3.793675 4.196612 1.421005 2.560716 0.000000 4.214983 3.326934 3.718836 4.757633 1.418788 2.559449 2.448832 0.000000 5.779216 5.539728 1.433129 2.306948 2.840543 4.369861 2.445565 2.453546 0.000000 5.170557 5.477197 2.534973 2.794243 2.459851 3.858571 1.405827 2.835647 1.423360 0.000000 5.367102 4.597906 2.409744 3.576608 2.451030 3.853763 2.820478 1.407866 1.419953 2.457816 0.000000 1.401092 1.249699 6.496855 7.291078 2.516367 1.522935 3.572642 3.147039 5.122178 4.761031 4.445934 0.000000 9.117193 9.051863 2.308859 1.434048 6.404265 7.921150 5.629931 6.010705 3.612434 4.228258 4.718395 8.649524 0.000000 9.828993 9.457475 2.794511 2.535125 7.062337 8.590314 6.523082 6.399076 4.227594 5.172668 5.008150 9.230919 1.424619 0.000000 9.941967 10.130630 3.576190 2.407792 7.364290 8.838929 6.393665 7.165283 4.714441 5.003789 5.955840 9.613627 1.419962 2.463389 0.000000 11.200975 10.833957 4.197871 3.794423 8.467323 9.995766 7.893652 7.796228 5.630196 6.523800 6.399474 10.625717 2.446105 1.406884 2.827464 0.000000 11.304952 11.429073 4.758806 3.718646 8.725316 10.214684 7.793220 8.439539 6.009167 6.397416 7.168295 10.963697 2.452957 2.840145 1.410689 2.454265 0.000000 11.881483 11.749689 5.007770 4.258835 9.214388 10.737149 8.454921 8.716954 6.393022 7.050878 7.359042 11.423724 2.828564 2.453425 2.445650 1.419297 1.414729 0.000000 3.231177 2.692284 6.248587 7.061674 2.170966 1.104790 3.320450 2.814510 4.858659 4.519226 4.157000 2.127311 8.425900 9.001417 9.405221 10.402737 10.757894 11.210137 0.000000 2.444945 3.309604 6.289256 6.828136 2.175945 1.100729 2.646549 3.464721 4.865142 4.048966 4.624267 2.152515 8.257675 9.072540 9.033291 10.463736 10.435135 11.085578 1.794483 0.000000 3.845786 4.856513 4.696709 4.881760 2.178313 2.754953 1.096392 3.439996 3.440116 2.169993 3.916842 3.777911 6.302926 7.328379 6.882076 8.659880 8.292713 9.089697 3.584711 2.382288 0.000000 4.303462 2.828541 4.584609 5.717689 2.179300 2.759489 3.441863 1.095599 3.446781 3.931182 2.175154 3.036780 6.893410 7.126088 8.114374 8.495957 9.342467 9.512896 2.720025 3.819658 4.344447 0.000000 5.888181 6.458229 2.782194 2.501835 3.459687 4.746899 2.187626 3.929523 2.172928 1.094089 3.441404 5.659107 3.865646 5.032366 4.358497 6.285884 5.769089 6.600171 5.447637 4.749609 2.523676 5.025053 0.000000 6.195213 5.115459 2.570804 3.870956 3.452321 4.745208 3.915000 2.187914 2.164623 3.438891 1.094851 5.193685 4.752989 4.721309 6.106084 6.047855 7.182572 7.159857 4.919202 5.603572 5.011377 2.528435 4.327731 0.000000 9.401461 8.801070 2.500050 2.780496 6.610483 8.116908 6.283466 5.770009 3.863569 5.030411 4.362241 8.693454 2.173785 1.094221 3.445408 2.190284 3.934080 3.455805 8.456567 8.710874 7.195979 6.381925 5.125190 3.891156 0.000000 9.601067 10.025289 3.867828 2.567211 7.159273 8.566219 6.037679 7.174264 4.745200 4.713056 6.100846 9.387480 2.164898 3.443460 1.095066 3.922111 2.193152 3.449361 9.189781 8.631621 6.366889 8.191753 3.883417 6.436645 4.329764 0.000000 11.841941 11.294074 4.884090 4.697965 9.104078 10.620874 8.661143 8.298205 6.304726 7.330077 6.890384 11.193768 3.441096 2.171329 3.923317 1.095876 3.444611 2.180744 10.969453 11.168659 9.492214 8.892368 7.199064 6.379774 2.528275 5.017986 0.000000 12.007790 12.282223 5.717671 4.583275 9.518380 10.975894 8.490588 9.340198 6.890128 7.122406 8.115336 11.749416 3.445527 3.935439 2.175811 3.447769 1.095297 2.180839 11.552809 11.112954 8.884073 10.280810 6.378720 8.198404 5.029365 2.532583 4.349956 0.000000 12.959681 12.809204 6.084428 5.354299 10.305408 11.829388 9.550006 9.783152 7.479441 8.145612 8.413970 12.504547 3.924332 3.443240 3.438961 2.183549 2.180626 1.095773 12.293720 12.181220 10.175946 10.555633 7.678463 8.163869 4.361487 4.359804 2.508944 2.513130 0.000000 0.996290 2.403918 7.704025 8.359820 4.126586 3.283180 4.799156 4.808729 6.412006 5.915936 5.921131 1.970471 9.684990 10.330808 10.534674 11.682608 11.867540 12.395618 4.005236 3.426554 4.750072 4.767778 6.637525 6.650760 9.867858 10.232999 12.281233 12.583720 13.458513 0.000000 C14H12N2O2 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 0 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,14,15,7,8,10,11,6,5,13,9,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:30OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s3;s7s9;s8s9;s1s2s6;s4;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6338823 0.1285151 0.1234268 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= 8778 NPrTT= 45564 LenC2= 7215 LenP2D= 23603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.24D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -799.283306902573 -799.125289339055 0.158017563517 -799.433096049685 -0.307806710630 -799.426995310775 0.006100738910 -799.527830906935 -0.100835596160 -799.572688643599 -0.044857736663 -799.575700657265 -0.003012013666 -799.576270874862 -0.000570217598 -799.576332692863 -0.000061818001 -799.576423733089 -0.000091040225 -799.576422772362 0.000000960727 -799.576424221713 -0.000001449351 -799.576424232255 -0.000000010542 -799.576424297197 -0.000000064942 -799.576424302297 -0.000000005099 -799.576424302775 -0.000000000479 -799.576424302823 -0.000000000048 -799.576424302830 -0.000000000006 -799.576424303 18 7.957095040485e+02 -4.081590904237e+03 1.377479813148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941042. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 1.44D+03 3.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 3.05D+02 3.89D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 1.46D+00 1.41D-01. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 7.69D-04 2.51D-03. 77 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 1.82D-07 5.24D-05. 10 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 1.13D-11 2.68D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 1.67D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.823 5.018 164.113 -17.642 -0.038 82.587 716.518 39.476 379.107 -50.923 -2.537 127.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1572.700S 2018-01-25T17:18:26.000+01:00 -18.82052 -18.77615 -14.03949 -14.03930 -10.04893 -9.94080 -9.93982 -9.93685 -9.93095 -9.91883 -9.91847 -9.91636 -9.91625 -9.91597 -9.91506 -9.91498 -9.91458 -9.91224 -1.02590 -0.94613 -0.94199 -0.80061 -0.78458 -0.74414 -0.70969 -0.68770 -0.68420 -0.66492 -0.61683 -0.57151 -0.56394 -0.55504 -0.53833 -0.51374 -0.47862 -0.45978 -0.44994 -0.43685 -0.42535 -0.42121 -0.40907 -0.40043 -0.39407 -0.38449 -0.38420 -0.38178 -0.38126 -0.36382 -0.34747 -0.34072 -0.33758 -0.32493 -0.31740 -0.31138 -0.30765 -0.30227 -0.28507 -0.25502 -0.24134 -0.23778 -0.23563 -0.20937 -0.18062 -0.11926 -0.06303 -0.04778 -0.04502 -0.03265 -0.00716 0.03102 0.08842 0.09026 0.09868 0.10069 0.10408 0.11717 0.12603 0.13151 0.14070 0.14566 0.15182 0.15312 0.15577 0.15864 0.16230 0.17301 0.18842 0.19224 0.19885 0.21106 0.22122 0.23263 0.23753 0.25530 0.26501 0.26927 0.27066 0.27847 0.29414 0.30355 0.30953 0.32222 0.32512 0.32796 0.33100 0.33218 0.34278 0.34537 0.34567 0.35506 0.35620 0.36539 0.37271 0.37601 0.38250 0.38754 0.39306 0.39626 0.40540 0.40868 0.41266 0.41735 0.42263 0.42686 0.43317 0.43583 0.45577 0.46174 0.47195 0.47764 0.48503 0.49239 0.51759 0.53010 0.56402 0.57588 0.58821 0.60283 0.61058 0.61142 0.61586 0.62964 0.63299 0.63356 0.65007 0.66239 0.67537 0.68815 0.69450 0.69959 0.73514 0.76990 0.79002 0.80281 0.81450 0.84741 0.88232 0.90063 0.91870 0.92522 0.93664 0.94363 0.95296 0.96439 0.98064 0.99499 1.00973 1.03237 1.04477 1.05491 1.06767 1.11728 1.12242 1.16005 1.18174 1.22358 1.25031 1.29111 1.29633 1.33478 1.45902 1.47575 1.48607 1.54367 1.58056 1.64970 22.26274 22.27306 22.41432 22.52951 22.54203 22.54845 22.56747 22.61280 22.62637 22.64428 22.66323 22.70170 22.76028 22.77018 31.48001 31.59301 41.43697 41.50733 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 29 30 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.405503 -0.230767 -0.112464 -0.118944 0.447712 -0.616839 -0.384853 -0.339729 0.158367 -0.288305 -0.342777 0.213087 0.177295 -0.294617 -0.339828 -0.200694 -0.203716 -0.235338 0.249812 0.243483 0.236202 0.261585 0.276203 0.252239 0.275699 0.251100 0.229431 0.231770 0.231352 0.379038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.026465 -0.230767 -0.112464 -0.118944 0.447712 -0.123544 -0.148651 -0.078144 0.158367 -0.012102 -0.090539 0.213087 0.177295 -0.018917 -0.088728 0.028737 0.028054 -0.003986 0.00000 -1.68637782e-01 -5.33845299e-01 -2.90680929e-02 3.89822815e+02 5.01817908e+00 1.64112971e+02 -1.76423029e+01 -3.76733917e-02 8.25868510e+01 -4.0126 -0.0006 -0.0005 0.0005 2.2240 9.5596 18.2668 27.0332 36.3825 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 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|A|A|A|A|A|A 18.0602 26.9821 36.3636 39.5589 65.5002 84.4289 117.0692 183.7813 201.0039 261.8200 274.0940 322.6954 365.6158 400.2624 406.1379 411.6262 468.7628 492.8472 515.1973 535.0862 550.7298 599.3065 609.3251 631.3346 646.5297 691.5022 698.6391 731.4814 781.8443 798.4934 825.6611 837.8610 850.3479 853.8573 883.0224 898.5776 931.1484 943.5075 980.6571 985.9548 988.1916 990.7150 1002.3747 1003.8288 1014.3768 1055.8577 1075.1187 1110.0484 1137.3940 1157.9799 1170.5273 1179.0026 1186.9505 1202.8278 1232.8574 1272.1746 1298.6831 1305.1302 1323.0192 1359.5605 1386.4069 1391.5989 1419.5438 1443.8517 1455.3736 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