Gaussian 09 GINC-KIMIK2123 CBGUSER 000004755 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 293.62769999999983 0 1 AuxInfo=1/0/N:19,17,18,12,13,10,11,21,14,20,16,15,1,7,9,8,3,4,6,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2,21.1/rA:33ClO1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s4;s10;s10;s6s7s11;s3s5s8;s2s5s11;s12;s13;s17s18;s6s9;s1s4s20;s3;s12;s13;s17;s18;s19;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4847.inp" -scrdir="/scratch/" chk=000004755.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004755 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 35 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 2 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 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 R32 R33 R34 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 17 17 18 18 19 20 21 16 10 15 22 11 21 15 16 14 20 14 28 29 15 30 31 20 32 33 12 13 14 16 17 23 18 24 19 25 19 26 27 21 1.717 1.2273 1.4106 1.3891 1.017 1.333 1.3479 1.3066 1.3763 1.3478 1.3478 1.4131 1.012 1.0128 1.3825 1.014 1.0141 1.4127 1.0125 1.0123 1.3948 1.3947 1.3585 1.4906 1.3949 1.0871 1.395 1.0849 1.3948 1.0861 1.3949 1.0862 1.086 1.3774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 10 10 15 11 15 14 14 14 28 15 15 30 20 20 32 3 3 12 4 4 14 10 10 17 10 10 18 6 6 7 3 3 5 2 2 5 12 12 19 13 13 19 17 17 18 6 6 9 1 1 4 3 3 3 4 5 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 19 19 19 20 20 20 21 21 21 15 22 22 21 16 20 28 29 29 30 31 31 32 33 33 12 13 13 14 16 16 17 23 23 18 24 24 7 11 11 5 8 8 5 11 11 19 25 25 19 26 26 18 27 27 9 21 21 4 20 20 130.0256 113.0384 116.3274 114.6652 120.097 116.0605 118.845 116.5432 117.4166 121.8833 121.2991 116.8174 118.401 117.2876 118.4359 119.9797 120.0132 120.0072 124.6255 113.7878 121.5867 119.9977 120.7503 119.2519 119.9969 122.3472 117.614 118.7307 120.7042 120.5651 124.326 110.1313 125.5205 125.3503 119.2045 115.4113 120.0023 120.0078 119.9898 120.0001 120.0237 119.974 119.9958 119.9975 120.0066 118.3909 121.9677 119.6414 114.1467 123.8764 121.9769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 15 15 22 22 10 10 22 22 21 21 11 11 16 16 15 15 20 20 14 14 28 28 29 29 30 30 31 31 32 32 33 33 3 3 13 13 3 3 12 12 4 4 16 16 4 4 14 14 10 10 23 23 10 10 24 24 12 12 25 25 13 13 26 26 6 6 9 9 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 10 10 10 10 15 15 15 15 11 11 21 21 15 15 16 16 14 14 20 20 14 14 14 14 15 15 15 15 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 12 13 12 13 5 8 5 8 14 16 1 20 3 8 2 11 7 11 9 21 6 11 6 11 3 5 3 5 6 21 6 21 17 23 17 23 18 24 18 24 6 7 6 7 2 5 2 5 19 25 19 25 19 26 19 26 18 27 18 27 17 27 17 27 1 4 1 4 -151.0744 28.8786 19.5096 -160.5373 1.1045 -177.2653 -169.2254 12.4048 0.0194 179.995 -179.9943 -0.0202 -178.1116 0.0077 -32.1432 150.0006 -179.9641 -0.0149 179.9702 0.0137 149.1142 -30.8351 -0.5118 179.5389 179.0426 0.6968 -0.7602 -179.106 -153.1286 26.8288 -0.4989 179.4586 179.9535 0.0284 0.0004 -179.9247 -179.9532 2.4579 -0.0002 -177.5891 -0.0019 179.9464 -179.9757 -0.0275 -147.9726 30.0243 32.0039 -149.9993 0.0048 179.9857 179.9311 -0.088 -0.0053 -179.4668 177.6959 -1.7656 -0.0103 179.8759 -179.9912 -0.105 0.0105 -179.8756 179.4723 -0.4138 179.9758 0.0043 0.0199 -179.9516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 198 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 10088 LenP2D= 31979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.50D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00673 0.01132 0.01455 0.01526 0.01561 0.01695 0.01829 0.01918 0.01966 0.02010 0.02041 0.02075 0.02144 0.02155 0.02156 0.02157 0.02157 0.02157 0.02164 0.02223 0.02316 0.02373 0.02402 0.02446 0.02479 0.03903 0.05722 0.07519 0.11041 0.14508 0.15722 0.15967 0.15995 0.16000 0.16000 0.16001 0.16003 0.16006 0.16012 0.16033 0.16118 0.21273 0.22000 0.22091 0.22295 0.23556 0.24375 0.24887 0.24911 0.24998 0.25011 0.25025 0.25267 0.25340 0.25729 0.26148 0.29197 0.33650 0.35152 0.35246 0.35260 0.35282 0.35430 0.39117 0.42205 0.42458 0.43306 0.43750 0.44254 0.44843 0.44867 0.45281 0.45486 0.45558 0.45579 0.45976 0.46394 0.46452 0.46503 0.46744 0.46886 0.47564 0.48072 0.49671 0.51814 0.54516 0.56135 0.58460 0.60465 0.73739 0.86564 1.11577 RFO step: Lambda=-1.28116274D-07. 1 2 3 0.00133161 0.00000304 0.00000000 0.00000123 0.00000019 0.00000019 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 R32 R33 R34 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 A49 A50 A51 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 D68 3.51179 2.48989 2.70237 2.61943 1.93227 2.59185 2.47513 2.53675 2.59906 2.60002 2.56758 2.57826 1.95294 1.92392 2.60709 1.96304 1.92490 2.58969 1.92360 1.92331 2.68828 2.68491 2.74745 2.79248 2.66314 2.07685 2.66841 2.06508 2.67303 2.07060 2.67199 2.07088 2.06981 2.72702 2.26944 1.99154 2.02219 2.09860 2.12724 2.07432 2.02911 2.07403 2.18004 1.98064 2.15793 2.14462 2.09688 2.07182 2.11448 2.02518 2.16642 2.09158 2.05973 2.08803 2.13543 2.10100 2.09441 2.08777 2.07557 2.08139 2.12623 2.04659 2.11509 2.12151 2.08482 2.03752 2.16084 2.18284 2.08424 2.01610 2.09701 2.08595 2.10023 2.12135 2.06700 2.09484 2.07986 2.09965 2.10367 2.07315 2.07337 2.13667 2.07838 2.05954 2.14526 -3.13925 0.00177 -0.00024 3.14077 0.00224 -3.13928 -3.13673 0.00494 0.00051 3.14111 -3.14112 -0.00048 3.13711 -0.00457 -0.00347 3.13951 3.14099 -0.00082 -3.14070 0.00085 3.14111 -0.00026 0.00050 -3.14087 -3.13533 0.00634 0.00634 -3.13518 -3.13965 0.00198 -0.00083 3.14080 3.14049 -0.00097 -0.00055 3.14117 -3.14073 0.00047 0.00026 3.14146 0.00014 3.14150 -3.14043 0.00093 3.13976 -0.00314 -0.00287 3.13742 0.00031 -3.14142 -3.14141 0.00004 0.00027 3.14146 -3.14092 0.00027 0.00021 -3.14133 -3.14124 0.00040 -0.00051 3.14104 3.14149 -0.00015 3.14043 -0.00022 -0.00120 3.14134 0.00007 -0.00010 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00008 -0.00008 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00008 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00006 0.00000 -0.00006 -0.00006 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00000 0.00002 -0.00005 0.00000 0.00000 -0.00006 -0.00009 -0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00010 0.00009 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00008 0.00000 0.00003 -0.00003 0.00002 0.00002 0.00004 -0.00006 0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00010 0.00004 0.00006 0.00004 -0.00007 0.00003 0.00000 -0.00006 0.00006 -0.00002 0.00002 0.00000 0.00001 0.00004 -0.00005 0.00003 -0.00001 -0.00002 -0.00006 -0.00001 0.00007 0.00003 -0.00006 0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00002 0.00004 -0.00003 -0.00002 -0.00008 0.00010 -0.00002 0.00102 0.00109 0.00114 0.00120 -0.00150 -0.00123 -0.00162 -0.00134 0.00000 0.00023 -0.00005 0.00008 0.00036 0.00006 0.00120 0.00123 0.00028 0.00011 -0.00020 -0.00003 0.00019 0.00036 -0.00057 -0.00040 -0.00114 -0.00085 -0.00247 -0.00218 -0.00018 -0.00036 0.00014 -0.00004 0.00008 0.00017 0.00002 0.00011 -0.00010 -0.00007 -0.00004 0.00000 -0.00010 -0.00028 -0.00034 -0.00052 -0.00023 -0.00025 0.00002 -0.00001 0.00004 -0.00002 -0.00005 -0.00011 -0.00001 0.00007 -0.00005 0.00003 -0.00009 -0.00011 -0.00003 -0.00005 0.00007 0.00010 0.00000 0.00002 0.00006 -0.00007 0.00024 0.00011 0.00013 -0.00006 0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00004 -0.00005 -0.00002 0.00000 0.00008 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00021 -0.00008 -0.00013 -0.00006 0.00005 0.00006 0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 -0.00004 0.00002 0.00001 -0.00011 0.00016 -0.00005 0.00005 -0.00013 0.00008 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00005 0.00007 0.00021 -0.00011 -0.00010 -0.00001 0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00006 0.00002 -0.00004 -0.00002 0.00006 0.00127 0.00136 0.00083 0.00093 -0.00128 -0.00195 -0.00085 -0.00151 -0.00008 0.00009 -0.00022 -0.00001 -0.00003 0.00068 0.00009 -0.00011 0.00023 0.00026 -0.00004 -0.00034 0.00050 0.00046 -0.00012 -0.00015 -0.00012 -0.00082 -0.00114 -0.00184 -0.00073 -0.00041 0.00005 0.00037 0.00026 0.00029 0.00017 0.00020 -0.00005 -0.00047 0.00005 -0.00037 -0.00005 -0.00001 -0.00022 -0.00018 -0.00010 0.00009 0.00007 0.00026 -0.00026 0.00001 -0.00029 -0.00002 -0.00018 -0.00018 0.00026 0.00026 0.00014 0.00015 -0.00014 -0.00013 0.00008 0.00007 0.00008 0.00007 0.00043 0.00023 0.00011 -0.00009 0.00009 -0.00005 0.00001 0.00006 0.00001 -0.00004 0.00001 -0.00004 -0.00011 -0.00011 -0.00001 0.00005 0.00003 0.00000 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00002 -0.00013 0.00009 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00012 0.00021 -0.00005 -0.00016 -0.00004 0.00007 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00013 0.00006 0.00007 -0.00006 0.00008 -0.00002 0.00005 -0.00019 0.00014 0.00000 0.00001 -0.00001 0.00003 0.00005 -0.00008 0.00001 -0.00006 0.00005 0.00015 -0.00011 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00008 -0.00008 0.00000 -0.00012 0.00008 0.00003 0.00229 0.00244 0.00197 0.00213 -0.00279 -0.00318 -0.00247 -0.00286 -0.00008 0.00032 -0.00026 0.00007 0.00032 0.00074 0.00129 0.00112 0.00051 0.00037 -0.00024 -0.00037 0.00069 0.00082 -0.00069 -0.00056 -0.00126 -0.00167 -0.00361 -0.00402 -0.00091 -0.00077 0.00019 0.00033 0.00034 0.00046 0.00019 0.00031 -0.00015 -0.00054 0.00001 -0.00037 -0.00015 -0.00029 -0.00056 -0.00070 -0.00032 -0.00016 0.00009 0.00025 -0.00022 -0.00001 -0.00034 -0.00013 -0.00019 -0.00011 0.00021 0.00029 0.00005 0.00003 -0.00016 -0.00018 0.00016 0.00017 0.00008 0.00009 0.00049 0.00016 0.00035 0.00002 3.51187 2.48984 2.70237 2.61949 1.93228 2.59180 2.47514 2.53671 2.59895 2.59991 2.56757 2.57831 1.95296 1.92392 2.60710 1.96298 1.92490 2.58968 1.92361 1.92329 2.68825 2.68492 2.74732 2.79257 2.66316 2.07685 2.66840 2.06505 2.67301 2.07061 2.67202 2.07087 2.06982 2.72691 2.26965 1.99150 2.02203 2.09856 2.12731 2.07442 2.02911 2.07404 2.18004 1.98064 2.15793 2.14462 2.09675 2.07188 2.11455 2.02512 2.16651 2.09156 2.05978 2.08783 2.13557 2.10101 2.09442 2.08776 2.07560 2.08144 2.12615 2.04660 2.11503 2.12156 2.08497 2.03741 2.16080 2.18287 2.08424 2.01608 2.09703 2.08596 2.10019 2.12133 2.06701 2.09485 2.07985 2.09961 2.10372 2.07323 2.07328 2.13667 2.07826 2.05963 2.14529 -3.13696 0.00421 0.00173 -3.14029 -0.00055 3.14073 -3.13920 0.00208 0.00043 3.14143 -3.14138 -0.00041 3.13743 -0.00382 -0.00218 3.14062 3.14150 -0.00045 -3.14094 0.00048 -3.14139 0.00056 -0.00019 -3.14143 -3.13659 0.00468 0.00273 -3.13920 -3.14056 0.00121 -0.00064 3.14113 3.14083 -0.00051 -0.00036 3.14148 -3.14088 -0.00007 0.00027 3.14109 -0.00001 3.14122 -3.14099 0.00023 3.13943 -0.00330 -0.00278 3.13767 0.00009 -3.14143 3.14143 -0.00009 0.00008 3.14135 -3.14071 0.00056 0.00026 -3.14130 -3.14140 0.00023 -0.00035 3.14121 3.14157 -0.00006 3.14092 -0.00006 -0.00085 3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000022 0.009226 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.535736e-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 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 17 17 18 18 19 20 21 16 10 15 22 11 21 15 16 14 20 14 28 29 15 30 31 20 32 33 12 13 14 16 17 23 18 24 19 25 19 26 27 21 1.8584 1.3176 1.43 1.3861 1.0225 1.3715 1.3098 1.3424 1.3754 1.3759 1.3587 1.3644 1.0334 1.0181 1.3796 1.0388 1.0186 1.3704 1.0179 1.0178 1.4226 1.4208 1.4539 1.4777 1.4093 1.099 1.4121 1.0928 1.4145 1.0957 1.414 1.0959 1.0953 1.4431 -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 = -0.0001|-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 = -0.0001|-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 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 A49 A50 A51 10 10 15 11 15 14 14 14 28 15 15 30 20 20 32 3 3 12 4 4 14 10 10 17 10 10 18 6 6 7 3 3 5 2 2 5 12 12 19 13 13 19 17 17 18 6 6 9 1 1 4 3 3 3 4 5 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 19 19 19 20 20 20 21 21 21 15 22 22 21 16 20 28 29 29 30 31 31 32 33 33 12 13 13 14 16 16 17 23 23 18 24 24 7 11 11 5 8 8 5 11 11 19 25 25 19 26 26 18 27 27 9 21 21 4 20 20 130.0296 114.1071 115.8632 120.2412 121.8819 118.8496 116.2595 118.8334 124.9071 113.4821 123.6405 122.8774 120.1426 118.7063 121.1509 116.0345 124.1268 119.8387 118.0141 119.635 122.3509 120.3786 120.001 119.6204 118.9213 119.2549 121.8238 117.2608 121.1857 121.5535 119.4515 116.7415 123.807 125.0678 119.4183 115.5139 120.15 119.516 120.334 121.5442 118.4304 120.0254 119.1673 120.3011 120.5317 118.7827 118.7952 122.4221 119.0825 118.0032 122.9143 -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 = 0.0001|-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 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 15 15 22 22 10 10 22 22 21 21 11 11 16 16 15 15 20 20 14 14 28 28 29 29 30 30 31 31 32 32 33 33 3 3 13 13 3 3 12 12 4 4 16 16 4 4 14 14 10 10 23 23 10 10 24 24 12 12 25 25 13 13 26 26 6 6 9 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 10 10 10 10 15 15 15 15 11 11 21 21 15 15 16 16 14 14 20 20 14 14 14 14 15 15 15 15 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 12 13 12 13 5 8 5 8 14 16 1 20 3 8 2 11 7 11 9 21 6 11 6 11 3 5 3 5 6 21 6 21 17 23 17 23 18 24 18 24 6 7 6 7 2 5 2 5 19 25 19 25 19 26 19 26 18 27 18 27 17 27 17 27 1 4 1 -179.8655 0.1012 -0.0138 -180.0471 0.1282 180.1324 -179.7214 0.2829 0.029 179.9723 -179.973 -0.0274 179.7429 -0.2617 -0.199 179.8805 179.9655 -0.0472 -179.9491 0.0489 -180.0275 -0.0147 0.0286 -179.9586 -179.6411 0.3634 0.363 -179.6325 -179.8886 0.1135 -0.0473 179.9548 179.9369 -0.0557 -0.0314 179.976 -179.9506 0.027 0.015 179.9926 0.0082 179.9949 -179.9335 0.0532 179.8947 -0.1799 -0.1645 179.7608 0.0177 -179.9904 180.0103 0.0023 0.0153 179.9925 -179.9617 0.0155 0.0122 -179.9851 -179.9797 0.023 -0.029 179.9683 179.9941 -0.0086 179.9334 -0.0127 -0.0686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 293.62769999999983 AuxInfo=1/0/N:19,17,18,12,13,10,11,21,14,20,16,15,1,7,9,8,3,4,6,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2,21.1/rA:33ClO1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s4;s10;s10;s6s7s11;s3s5s8;s2s5s11;s12;s13;s17s18;s6s9;s1s4s20;s3;s12;s13;s17;s18;s19;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.988022 0.000000 6.790595 4.183419 0.000000 2.580389 3.428174 4.879641 0.000000 4.999418 2.314087 2.384067 2.695474 0.000000 3.986265 4.193424 6.976594 2.804808 4.735746 0.000000 5.797050 2.673886 6.183257 3.658868 4.131381 2.375813 0.000000 7.329787 2.715510 2.272216 4.911051 2.391142 6.241088 4.757823 0.000000 3.039591 6.250952 8.361997 3.661403 6.223375 2.371273 4.746941 8.136034 0.000000 6.451213 5.186560 1.410561 5.017684 3.033147 7.422777 7.044981 3.652026 8.444920 0.000000 3.809473 2.348024 4.755005 1.332973 2.424158 2.352023 2.407242 4.184187 4.046346 5.258124 0.000000 7.537561 6.383787 2.429259 6.298142 4.330334 8.787624 8.392251 4.651220 9.729593 1.394779 6.598410 0.000000 5.276124 5.310119 2.429592 4.230473 2.996992 6.722059 6.779663 4.356635 7.430232 1.394690 4.753541 2.415838 0.000000 4.385289 2.868736 5.877337 2.383332 3.629822 1.347811 1.413098 4.950629 3.583373 6.487970 1.358513 7.852779 5.987196 0.000000 6.221814 2.807120 1.389113 3.978816 1.306590 5.823080 4.850716 1.382524 7.428650 2.537647 3.586297 3.721051 3.057713 4.637809 0.000000 4.937257 1.227298 3.632247 2.366726 1.376290 3.727274 2.858325 2.800757 5.536026 4.406304 1.490559 5.695436 4.289785 2.487691 2.324837 0.000000 7.630885 7.476962 3.705084 6.846661 5.299740 9.457135 9.357522 5.964578 10.094832 2.415902 7.374297 1.394896 2.789675 8.659883 4.915763 6.667039 0.000000 5.408564 6.584092 3.705364 5.010695 4.279928 7.576364 7.943411 5.737892 7.902447 2.415893 5.782529 2.789658 1.394986 7.012437 4.434934 5.514900 2.415882 0.000000 6.667101 7.563375 4.200257 6.292685 5.279289 8.917838 9.159588 6.420391 9.262748 2.789697 7.023563 2.415993 2.416078 8.291474 5.203500 6.590773 1.394819 1.394860 0.000000 2.735323 4.858254 7.055514 2.383370 4.857312 1.347817 3.586405 6.743532 1.412675 7.246022 2.633946 8.561336 6.345692 2.286776 6.061172 4.124028 9.047218 6.987373 8.343655 0.000000 1.717020 4.553892 6.129450 1.347879 4.018361 2.383210 4.082190 6.179832 2.411974 6.149030 2.256804 7.406253 5.183225 2.669530 5.278222 3.596589 7.807077 5.741386 7.071553 1.377413 0.000000 7.806080 4.717608 1.016971 5.842341 3.250855 7.815922 6.804573 2.359744 9.308589 2.036342 5.608024 2.545892 3.278184 6.658985 2.053514 4.375774 3.926583 4.436619 4.692471 7.984190 7.106960 0.000000 8.477079 6.642331 2.670976 7.048186 4.821134 9.452940 8.815961 4.645348 10.564458 2.162788 7.200168 1.087081 3.405957 8.422454 3.986809 6.130589 2.146957 3.876672 3.396029 9.338894 8.229655 2.370354 0.000000 4.491637 4.700363 2.698398 3.314285 2.453394 5.688509 5.861039 4.137176 6.422363 2.177479 3.832186 3.413869 1.084923 5.008669 2.842672 3.579472 3.873437 2.127451 3.382251 5.327606 4.229183 3.660023 4.325119 0.000000 8.618208 8.420414 4.580826 7.897464 6.303642 10.529774 10.390848 6.800572 11.148832 3.400199 8.424090 2.154238 3.875786 9.718293 5.843194 7.668182 1.086110 3.400077 2.153977 10.111997 8.856125 4.631061 2.469295 4.959446 0.000000 4.772047 6.972136 4.581429 4.866658 4.730937 7.343417 8.029970 6.444893 7.358772 3.400340 5.809261 3.875817 2.154548 6.967877 5.114431 5.819610 3.400019 1.086184 2.153907 6.598470 5.356128 5.387951 4.962823 2.441607 4.296830 0.000000 7.054912 8.556848 5.286295 7.030597 6.273248 9.656855 10.072383 7.502467 9.780287 3.875735 7.873243 3.400152 3.400309 9.129141 6.270708 7.550260 2.154000 2.154133 1.086039 8.971926 7.679367 5.760637 4.290766 4.272781 2.480686 2.480663 0.000000 6.320592 2.007109 5.874011 3.979810 3.917334 3.237172 1.011997 4.225491 5.580227 6.859243 2.663207 8.148597 6.779422 2.097813 4.495526 2.604283 9.201350 8.014145 9.142168 4.349199 4.641888 6.405705 8.466278 5.964304 10.195317 8.223433 10.100339 0.000000 6.346084 3.629891 7.147301 4.451072 5.131932 2.528694 1.012839 5.657027 4.804451 8.012559 3.293157 9.368933 7.710718 2.074091 5.826098 3.870146 10.325223 8.848115 10.092931 3.865831 4.640423 7.745554 9.794632 6.759212 11.365724 8.878677 10.988416 1.730292 0.000000 7.394094 2.105888 3.229486 4.860891 2.684879 5.781711 4.028353 1.013958 7.849963 4.566076 3.907499 5.622369 5.123113 4.452087 2.102461 2.562869 6.911840 6.512271 7.292009 6.455865 6.071646 3.371683 5.636898 4.746126 7.769506 7.130043 8.364737 3.391965 4.878804 0.000000 8.238808 3.671749 2.427289 5.876530 3.293221 7.205726 5.650476 1.014104 9.099852 3.825060 5.184090 4.597377 4.756533 5.921790 2.096782 3.813854 5.969690 6.093180 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-2618.7176 -273.8997 158.0030 -138.7934 -45.0782 48.6417 -8.9379 -45.6752 -1292.1151 -1380.5651 -585.6775 43.1128 20.9684 -33.6268 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 0 0 0 293.62769999999983 AuxInfo=1/0/N:19,17,18,12,13,10,11,21,14,20,16,15,1,7,9,8,3,4,6,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2,21.1/rA:33ClO1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s4;s10;s10;s6s7s11;s3s5s8;s2s5s11;s12;s13;s17s18;s6s9;s1s4s20;s3;s12;s13;s17;s18;s19;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.394247 0.000000 6.823908 4.226277 0.000000 2.745041 3.651317 4.854811 0.000000 5.196010 2.389563 2.356527 2.748760 0.000000 4.103491 4.278780 7.222721 2.810733 4.878561 0.000000 5.940123 2.647208 6.574334 3.679813 4.324857 2.339685 0.000000 7.592801 2.628236 2.354931 5.045602 2.401298 6.628313 5.270788 0.000000 3.088517 6.389189 8.520705 3.666122 6.341994 2.348858 4.688420 8.454792 0.000000 6.272426 5.222568 1.430031 4.836215 2.966872 7.495449 7.279296 3.739076 8.419728 0.000000 4.040112 2.415031 4.763205 1.371547 2.413729 2.465447 2.459936 4.307381 4.155074 5.140623 0.000000 7.379658 6.547242 2.419607 6.203030 4.366348 8.901196 8.688681 4.741623 9.725433 1.422578 6.561793 0.000000 4.934526 5.272650 2.518610 3.895498 2.884090 6.683230 6.891315 4.482201 7.300240 1.420791 4.533285 2.460426 0.000000 4.575986 2.903989 6.123022 2.422419 3.769605 1.375870 1.364354 5.307964 3.603492 6.584529 1.453887 8.006837 5.977250 0.000000 6.443326 2.842058 1.386142 4.087225 1.342393 6.131814 5.254021 1.379614 7.680738 2.552694 3.677128 3.761978 3.120786 4.934235 0.000000 5.196146 1.317592 3.633810 2.463561 1.375362 3.824497 2.959818 2.836519 5.632762 4.342086 1.477715 5.740208 4.140525 2.568403 2.375697 0.000000 7.393757 7.671722 3.726566 6.734004 5.364327 9.525432 9.612126 6.078967 10.036120 2.457130 7.332286 1.409275 2.842240 8.784717 4.991743 6.726962 0.000000 4.973075 6.622815 3.781495 4.708596 4.248817 7.510015 8.035869 5.875442 7.727473 2.439883 5.602024 2.811492 1.412060 6.997924 4.524932 5.433019 2.439182 0.000000 6.307773 7.712743 4.266342 6.102570 5.325295 8.909957 9.330380 6.565997 9.127132 2.839150 6.928579 2.447316 2.466223 8.348204 5.309000 6.605942 1.414509 1.413958 0.000000 2.837999 5.042736 7.239828 2.419117 5.010381 1.358706 3.581943 7.086905 1.370403 7.248701 2.784822 8.599138 6.230337 2.354383 6.342613 4.262536 9.035139 6.836366 8.250240 0.000000 1.858357 4.738665 6.112372 1.309784 4.058184 2.411936 4.082673 6.342103 2.465981 5.954121 2.325120 7.263289 4.851861 2.718334 5.395280 3.669460 7.627144 5.397563 6.811028 1.443077 0.000000 7.843987 4.796697 1.022515 5.848913 3.251945 8.127671 7.293956 2.472729 9.511046 2.070025 5.662295 2.496001 3.382995 6.969629 2.050242 4.422627 3.903499 4.509591 4.732546 8.214414 7.118676 0.000000 8.390584 6.842880 2.621024 7.013153 4.877513 9.618121 9.171754 4.702286 10.609414 2.189766 7.208442 1.099023 3.456587 8.624284 4.000982 6.215397 2.173690 3.910511 3.440530 9.430004 8.143876 2.242974 0.000000 4.135155 4.476994 2.766727 2.807986 2.164875 5.590567 5.869024 4.214188 6.280189 2.174942 3.470970 3.445928 1.092792 4.904623 2.846714 3.249888 3.934931 2.194419 3.463251 5.167133 3.817369 3.764405 4.352988 0.000000 8.410142 8.664480 4.589059 7.829303 6.398370 10.621080 10.675681 6.905410 11.107173 3.446263 8.417838 2.169832 3.937924 9.871151 5.918255 7.769072 1.095717 3.437104 2.183336 10.123169 8.710067 4.576860 2.492293 5.030568 0.000000 4.166928 6.957065 4.671615 4.472831 4.675140 7.186151 8.027370 6.587817 7.090941 3.426547 5.567873 3.907318 2.160613 6.871141 5.210073 5.687928 3.435269 1.095860 2.179651 6.347634 4.910685 5.483689 5.006341 2.510274 4.348437 0.000000 6.649365 8.728977 5.361432 6.844880 6.339810 9.622174 10.220439 7.658718 9.608715 3.934440 7.784510 3.440866 3.456621 9.171178 6.391130 7.581605 2.182635 2.184602 1.095297 8.848750 7.407173 5.805447 4.345444 4.368781 2.520515 2.518742 0.000000 6.477420 1.823171 5.982734 3.957875 3.892039 3.260853 1.033450 4.429718 5.593235 6.848620 2.601199 8.224511 6.657321 2.043807 4.614296 2.534008 9.255634 7.905118 9.122982 4.393313 4.636710 6.607752 8.603222 5.710805 10.288664 8.037690 10.075195 0.000000 6.479814 3.593675 7.590491 4.479687 5.341183 2.507516 1.018096 6.220833 4.743632 8.291602 3.374112 9.703114 7.867790 2.058580 6.263992 3.977784 10.610707 8.975709 10.291833 3.861391 4.656775 8.298974 10.189635 6.828835 11.678719 8.908885 11.158527 1.818988 0.000000 7.535427 1.795646 3.262210 4.852543 2.545647 6.017411 4.420846 1.038794 8.012626 4.566781 3.879204 5.679919 5.098921 4.654589 2.030893 2.429567 6.975500 6.510896 7.339769 6.645081 6.093419 3.499215 5.713430 4.629633 7.849734 7.106817 8.420669 3.511735 5.326422 0.000000 8.521485 3.560903 2.597060 6.030019 3.330994 7.640583 6.206213 1.018613 9.470642 4.024042 5.325451 4.764058 5.011335 6.311959 2.120829 3.855119 6.161078 6.347901 6.849204 8.103503 7.332999 2.287987 4.488737 4.929684 6.864831 7.165686 7.942058 5.316703 7.128246 1.807058 0.000000 2.615208 7.082332 8.772417 3.980342 6.727001 3.274083 5.600635 8.962395 1.017926 8.505028 4.739138 9.739379 7.281852 4.426855 8.067155 6.195428 9.906797 7.522947 8.888554 2.077295 2.676675 9.784381 10.684107 6.331965 10.950714 6.771816 9.263538 6.457306 5.726493 8.616526 9.966339 0.000000 4.103014 6.792097 9.300119 4.477508 7.049528 2.531086 4.759820 9.033822 1.017771 9.294087 4.738436 10.627537 8.226300 3.900867 8.371469 6.197679 10.992564 8.711032 10.115806 2.062456 3.374619 10.269891 11.479741 7.184017 12.070205 8.097909 10.616477 5.744498 4.594891 8.498116 10.052273 1.773099 0.000000 0.3862015 0.1774371 0.1215798 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 10068 LenP2D= 31795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1381.37399086951 -1381.27660001000 0.097390859509 -1381.59837853846 -0.321778528456 -1381.69737143768 -0.098992899219 -1381.75502132546 -0.057649887783 -1381.76376141022 -0.008740084758 -1381.76472471117 -0.000963300950 -1381.76501751072 -0.000292799552 -1381.76505637036 -0.000038859643 -1381.76505980522 -0.000003434857 -1381.76501996716 0.000039838059 -1381.76502032458 -0.000000357418 -1381.76502016003 0.000000164543 -1381.76502050151 -0.000000341474 -1381.76502051648 -0.000000014971 -1381.76502051792 -0.000000001440 -1381.76502051795 -0.000000000031 -1381.76502051794 0.000000000013 -1381.76502051798 -0.000000000043 -1381.76502052 19 1.377645024788e+03 -6.672274428327e+03 2.199220811702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654934. IVT= 197696 IEndB= 197696 NGot= 4160749568 MDV= 3728268967 LenX= 3728268967 LenY= 3728209962 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70605779e-01 -1.12861170e+00 -7.43928887e-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 31 32 33 17 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005734801 0.051177669 0.008486437 0.020336063 -0.083551173 0.020492495 -0.008699534 0.000406008 0.004362040 0.014211667 0.028992787 -0.004877097 -0.000702778 0.017998983 -0.007898683 0.014507089 -0.000092973 -0.008367045 0.009063734 0.023958838 -0.001669113 0.000042632 -0.013223063 -0.006428835 -0.011373014 -0.018784035 0.003668731 0.017832208 -0.003020015 0.001681195 -0.076373113 -0.013469277 0.023300872 -0.011681256 -0.008353529 0.002310790 0.014400814 0.015340122 -0.008734618 0.051072369 -0.055138785 -0.018354793 -0.016007741 -0.019851750 -0.004089636 -0.007945615 0.061317478 -0.011928884 -0.008800018 0.000084979 0.000383269 0.002613368 0.003714867 -0.001011443 -0.007560368 0.014320512 0.002092007 0.056098684 0.029880001 -0.016049260 -0.043192557 -0.029805162 0.012985050 -0.000287620 -0.005352015 0.000045773 -0.002824062 -0.006846892 0.001880610 0.005135932 -0.005958408 0.003352743 -0.006214980 -0.000303795 0.001418591 0.004071384 0.004280054 -0.001196182 -0.003244509 0.005862844 0.000753878 -0.011361477 -0.002247080 0.003859048 0.006832751 0.002480574 -0.002864907 0.005664689 0.003402129 0.009094239 -0.002584338 -0.000991637 -0.004030336 -0.002342944 0.007052156 -0.000933265 0.005047341 -0.003280414 -0.001733670 0.083551173 0.020175394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1381.82369978128 -1381.82372127714 -0.000021495861 -1381.82366443023 0.000056846914 -1381.82366251612 0.000001914108 -1381.82366503390 -0.000002517784 -1381.82366498311 0.000000050791 -1381.82366506572 -0.000000082605 -1381.82366506789 -0.000000002170 -1381.82366506827 -0.000000000383 -1381.82366506830 -0.000000000029 -1381.82366506830 -0.000000000004 -1381.82366507 11 1.376261170962e+03 -6.628477065534e+03 2.178285609728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654934. IVT= 197696 IEndB= 197696 NGot= 4160749568 MDV= 3728268967 LenX= 3728268967 LenY= 3728209962 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V V V V V V V V -100.698212 -18.742341 -14.051226 -14.030916 -14.022888 -14.019901 -14.007636 -14.005133 -13.975552 -10.028589 -10.005197 -9.996512 -9.992281 -9.983794 -9.952121 -9.942997 -9.906525 -9.903498 -9.896016 -9.895526 -9.885560 -9.176997 -7.002300 -6.989285 -6.989108 -0.947941 -0.926995 -0.913019 -0.868040 -0.860243 -0.839419 -0.804037 -0.801660 -0.762721 -0.761642 -0.687256 -0.675187 -0.667944 -0.629721 -0.605780 -0.586886 -0.563074 -0.549509 -0.528337 -0.516096 -0.509049 -0.504572 -0.483550 -0.467741 -0.456744 -0.447814 -0.435120 -0.430977 -0.426173 -0.411203 -0.396863 -0.387403 -0.386903 -0.378592 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0.00048 0.00824 -0.00926 -0.01769 0.00259 -0.00709 0.00271 0.00723 0.00230 -0.01353 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22400 0.97492 1.00990 1.08813 0.92414 1.80052 1.78437 1.80231 0.22760 0.22896 0.22802 0.89312 0.68584 0.91042 0.93922 0.63189 0.98673 1.13246 0.85932 0.95483 0.89637 1.26962 1.04049 1.07800 0.48091 0.25953 0.44980 1.15908 0.83119 0.82030 0.74289 0.96898 0.97651 1.18654 0.12088 0.16140 0.47903 1.15964 0.83038 0.88168 0.72165 1.18104 0.94741 0.82678 0.20572 -0.18283 0.26056 1.15954 0.83048 0.86970 0.70577 0.90658 1.13565 0.95608 -0.07325 0.31959 0.34460 1.15963 0.83047 0.87537 0.73102 1.12058 0.91246 0.92855 0.30762 -0.11331 0.32034 1.15910 0.83125 0.82416 0.75819 1.00803 0.97908 1.15941 0.20991 0.18767 0.51014 1.15910 0.83128 0.82199 0.75148 1.02879 0.94410 1.17295 0.27143 0.16475 0.53037 1.15906 0.83133 0.82062 0.74284 0.97902 0.98494 1.19065 0.20570 0.17109 0.52695 1.17441 0.81410 0.76609 0.31946 0.93247 0.82007 0.81107 -0.15606 -0.12118 0.20392 1.17423 0.81405 0.75222 0.41945 0.88898 0.84552 0.88527 0.09959 -0.02503 0.25149 1.17434 0.81413 0.74699 0.54580 0.89931 0.92868 0.79959 0.08261 0.18063 0.27504 1.17437 0.81401 0.75528 0.56825 0.98357 0.88898 0.74888 0.19978 -0.03340 0.22101 1.17444 0.81408 0.77798 0.28004 0.91200 0.85829 0.77068 0.15761 -0.05852 0.18536 1.17443 0.81438 0.78462 0.17594 0.87965 0.85961 0.78627 0.02529 0.06811 0.16072 1.17455 0.81394 0.78952 0.30234 0.89578 0.85500 0.73720 0.04248 0.05172 0.19099 1.17442 0.81417 0.75625 0.51268 0.93789 0.90859 0.75744 0.13927 -0.04053 0.24484 1.17443 0.81410 0.75608 0.54002 0.92245 0.93528 0.74291 -0.00179 0.09973 0.24782 1.17441 0.81419 0.75380 0.52774 0.91340 0.92891 0.76505 0.00956 0.11545 0.25301 1.17442 0.81424 0.78108 0.22148 0.89118 0.87147 0.78563 0.05527 -0.05374 0.17636 1.17428 0.81425 0.73951 0.64208 0.87396 0.79685 0.89926 0.22910 -0.01634 0.25004 0.49981 0.20798 0.51643 0.27343 0.49809 0.13439 0.51636 0.26008 0.51495 0.25151 0.51588 0.25757 0.45956 0.15149 0.48981 0.19507 0.45355 0.13560 0.49391 0.20666 0.48452 0.18278 0.48702 0.18217 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 31 32 33 Cl O N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.083931 -0.421333 -0.446811 0.167973 -0.154737 -0.072749 -0.626944 -0.676236 -0.612181 0.435644 -0.105769 -0.447117 -0.320727 0.128039 0.270973 0.146480 -0.205008 -0.231010 -0.255515 0.282592 -0.402997 0.292204 0.210134 0.367519 0.223555 0.233537 0.226544 0.388951 0.315123 0.410855 0.299424 0.332703 0.330816 0.00000 -3.49644815e-02 -1.04947861e+00 -1.07795528e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0889 -2.6675 -0.0274 2.6691 -89.2771 -105.5314 -135.7158 19.0475 -0.6607 0.4007 20.8977 4.6433 -25.5410 19.0475 -0.6607 0.4007 20.0692 -95.3599 40.8881 -19.1684 -14.7557 9.1887 0.3501 -23.1591 10.5227 -2.7963 -6114.5000 -2909.3368 -153.0394 190.1375 45.5141 61.9890 -4.9534 89.7194 -15.6689 -1259.4595 -1397.1639 -622.1136 -1.4761 19.9099 -36.8192 0 -1381.8236651 6.075E-9 3.426E-5 15.5369182,3.4522052,-18.9891235,14.1613425,-0.491245,0.2979335 C01 [X(C12H12Cl1N7O1)] -0.0349645 -1.0494786 -0.0107796 @ -0.000026386 0.000059051 -0.000011266 -0.000068428 0.000084220 -0.000011681 -0.000040844 0.000006921 -0.000033704 -0.000041793 0.000041228 0.000004409 0.000027641 -0.000081375 0.000035620 -0.000060308 -0.000028554 -0.000047151 0.000021008 -0.000021123 0.000038199 0.000052544 -0.000032012 0.000031304 0.000010680 -0.000008443 0.000049489 -0.000001297 -0.000001300 0.000030107 0.000121705 0.000002026 0.000012710 0.000010291 -0.000010696 0.000007301 -0.000007339 0.000020530 -0.000038176 -0.000044485 0.000032028 -0.000002106 0.000059930 0.000077421 -0.000029749 -0.000045173 -0.000072856 -0.000003342 0.000011434 0.000016010 -0.000010657 0.000012267 -0.000011340 -0.000000806 -0.000013256 -0.000003088 0.000003980 0.000004137 0.000046877 -0.000000312 0.000070711 -0.000129591 0.000002908 0.000005050 -0.000002277 -0.000022152 0.000000024 0.000004725 0.000009079 -0.000002707 0.000006542 0.000025433 -0.000001039 0.000003924 0.000000414 0.000002444 -0.000001537 -0.000002452 -0.000003560 -0.000001109 -0.000006074 0.000000029 0.000001823 -0.000006023 -0.000001924 -0.000000243 -0.000004289 -0.000046829 0.000007926 -0.000006157 0.000011758 -0.000001253 0.000011416 -0.000011307 -0.000002640 -0.000021237 -0.000004977 -0.000001816 -0.000005034 293.62769999999983 AuxInfo=1/0/N:19,17,18,12,13,10,11,21,14,20,16,15,1,7,9,8,3,4,6,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2,21.1/rA:33ClO1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s4;s10;s10;s6s7s11;s3s5s8;s2s5s11;s12;s13;s17s18;s6s9;s1s4s20;s3;s12;s13;s17;s18;s19;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000004755 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H12ClN7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.62769999999983 0 1 AuxInfo=1/0/N:19,17,18,12,13,10,11,21,14,20,16,15,1,7,9,8,3,4,6,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2,21.1/rA:33ClO1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s4;s10;s10;s6s7s11;s3s5s8;s2s5s11;s12;s13;s17s18;s6s9;s1s4s20;s3;s12;s13;s17;s18;s19;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24233.inp" -scrdir="/scratch/" chk=000004755-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 000004755 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 35 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 2 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 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| 0.000206 0.000069 0.036969 0.013324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.071319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1692.1066198901 242 564 242 79 79 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 33 33 33 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 0 0 0 293.62769999999983 AuxInfo=1/0/N:19,17,18,12,13,10,11,21,14,20,16,15,1,7,9,8,3,4,6,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2,21.1/rA:33ClO1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s4;s10;s10;s6s7s11;s3s5s8;s2s5s11;s12;s13;s17s18;s6s9;s1s4s20;s3;s12;s13;s17;s18;s19;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.394247 0.000000 6.823907 4.226277 0.000000 2.745040 3.651317 4.854811 0.000000 5.196009 2.389563 2.356526 2.748760 0.000000 4.103491 4.278780 7.222721 2.810734 4.878561 0.000000 5.940123 2.647208 6.574334 3.679813 4.324858 2.339685 0.000000 7.592801 2.628237 2.354931 5.045603 2.401298 6.628313 5.270788 0.000000 3.088517 6.389189 8.520704 3.666121 6.341994 2.348858 4.688421 8.454792 0.000000 6.272426 5.222569 1.430031 4.836216 2.966873 7.495449 7.279297 3.739077 8.419728 0.000000 4.040112 2.415030 4.763204 1.371547 2.413729 2.465448 2.459936 4.307381 4.155075 5.140623 0.000000 7.379657 6.547242 2.419608 6.203031 4.366348 8.901196 8.688682 4.741623 9.725433 1.422578 6.561793 0.000000 4.934526 5.272649 2.518609 3.895498 2.884090 6.683230 6.891315 4.482201 7.300240 1.420791 4.533285 2.460426 0.000000 4.575985 2.903989 6.123022 2.422419 3.769605 1.375869 1.364355 5.307965 3.603492 6.584529 1.453888 8.006837 5.977250 0.000000 6.443326 2.842058 1.386142 4.087226 1.342393 6.131814 5.254021 1.379614 7.680738 2.552694 3.677127 3.761978 3.120786 4.934235 0.000000 5.196146 1.317592 3.633809 2.463562 1.375362 3.824497 2.959819 2.836519 5.632762 4.342087 1.477715 5.740208 4.140524 2.568403 2.375697 0.000000 7.393757 7.671722 3.726565 6.734004 5.364327 9.525432 9.612126 6.078967 10.036119 2.457129 7.332286 1.409275 2.842240 8.784716 4.991743 6.726961 0.000000 4.973074 6.622815 3.781495 4.708596 4.248817 7.510015 8.035869 5.875443 7.727472 2.439883 5.602024 2.811493 1.412061 6.997923 4.524932 5.433019 2.439182 0.000000 6.307773 7.712743 4.266342 6.102571 5.325295 8.909958 9.330381 6.565997 9.127132 2.839149 6.928579 2.447316 2.466223 8.348204 5.309000 6.605942 1.414509 1.413959 0.000000 2.837998 5.042736 7.239827 2.419116 5.010381 1.358707 3.581944 7.086905 1.370403 7.248701 2.784823 8.599138 6.230337 2.354383 6.342613 4.262536 9.035138 6.836366 8.250240 0.000000 1.858356 4.738665 6.112371 1.309784 4.058183 2.411937 4.082673 6.342103 2.465981 5.954121 2.325121 7.263289 4.851861 2.718334 5.395280 3.669460 7.627143 5.397562 6.811027 1.443077 0.000000 7.843987 4.796698 1.022516 5.848914 3.251945 8.127671 7.293957 2.472730 9.511047 2.070025 5.662295 2.496001 3.382995 6.969629 2.050242 4.422627 3.903499 4.509592 4.732547 8.214415 7.118676 0.000000 8.390583 6.842881 2.621024 7.013154 4.877513 9.618122 9.171755 4.702286 10.609414 2.189766 7.208441 1.099023 3.456587 8.624284 4.000983 6.215396 2.173690 3.910511 3.440530 9.430004 8.143876 2.242974 0.000000 4.135154 4.476993 2.766727 2.807986 2.164875 5.590567 5.869024 4.214188 6.280188 2.174942 3.470970 3.445929 1.092793 4.904622 2.846713 3.249888 3.934931 2.194420 3.463251 5.167132 3.817368 3.764406 4.352988 0.000000 8.410142 8.664480 4.589059 7.829304 6.398370 10.621081 10.675682 6.905410 11.107172 3.446263 8.417838 2.169832 3.937924 9.871151 5.918255 7.769072 1.095717 3.437105 2.183336 10.123168 8.710067 4.576860 2.492293 5.030568 0.000000 4.166928 6.957065 4.671615 4.472831 4.675140 7.186151 8.027371 6.587818 7.090941 3.426547 5.567874 3.907318 2.160613 6.871141 5.210073 5.687929 3.435268 1.095860 2.179650 6.347633 4.910685 5.483689 5.006341 2.510275 4.348437 0.000000 6.649365 8.728977 5.361432 6.844880 6.339810 9.622174 10.220439 7.658719 9.608714 3.934440 7.784510 3.440866 3.456621 9.171178 6.391129 7.581605 2.182635 2.184602 1.095297 8.848749 7.407173 5.805447 4.345444 4.368781 2.520515 2.518742 0.000000 6.477420 1.823170 5.982734 3.957875 3.892038 3.260853 1.033450 4.429718 5.593236 6.848620 2.601199 8.224511 6.657320 2.043807 4.614296 2.534008 9.255634 7.905118 9.122982 4.393314 4.636710 6.607752 8.603222 5.710804 10.288664 8.037690 10.075195 0.000000 6.479813 3.593675 7.590490 4.479687 5.341183 2.507516 1.018095 6.220833 4.743632 8.291602 3.374112 9.703114 7.867790 2.058580 6.263992 3.977784 10.610706 8.975709 10.291833 3.861391 4.656774 8.298974 10.189635 6.828835 11.678719 8.908886 11.158526 1.818988 0.000000 7.535427 1.795647 3.262210 4.852543 2.545647 6.017411 4.420847 1.038793 8.012626 4.566781 3.879203 5.679919 5.098921 4.654589 2.030892 2.429567 6.975499 6.510896 7.339769 6.645080 6.093419 3.499215 5.713430 4.629632 7.849734 7.106817 8.420668 3.511734 5.326422 0.000000 8.521485 3.560903 2.597060 6.030020 3.330994 7.640583 6.206213 1.018612 9.470642 4.024042 5.325451 4.764058 5.011335 6.311960 2.120829 3.855119 6.161078 6.347901 6.849204 8.103503 7.332999 2.287987 4.488737 4.929684 6.864831 7.165687 7.942058 5.316703 7.128246 1.807058 0.000000 2.615208 7.082332 8.772416 3.980341 6.727001 3.274084 5.600635 8.962395 1.017925 8.505028 4.739139 9.739379 7.281852 4.426854 8.067155 6.195428 9.906796 7.522947 8.888553 2.077295 2.676675 9.784381 10.684107 6.331965 10.950714 6.771816 9.263537 6.457306 5.726493 8.616526 9.966339 0.000000 4.103014 6.792097 9.300119 4.477507 7.049528 2.531086 4.759821 9.033823 1.017772 9.294088 4.738436 10.627538 8.226300 3.900866 8.371469 6.197680 10.992564 8.711032 10.115806 2.062456 3.374619 10.269892 11.479741 7.184017 12.070206 8.097909 10.616477 5.744499 4.594891 8.498116 10.052273 1.773099 0.000000 C12H12ClN7O 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 0 0 0 293.62769999999983 AuxInfo=1/0/N:19,17,18,12,13,10,11,21,14,20,16,15,1,7,9,8,3,4,6,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2,21.1/rA:33ClO1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s4;s10;s10;s6s7s11;s3s5s8;s2s5s11;s12;s13;s17s18;s6s9;s1s4s20;s3;s12;s13;s17;s18;s19;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3862015 0.1774371 0.1215798 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= 11935 NPrTT= 61202 LenC2= 10068 LenP2D= 31795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1381.44700731874 -1380.60238532956 0.844621989178 -1381.34470189299 -0.742316563430 -1381.58640086853 -0.241698975538 -1381.78192330852 -0.195522439995 -1381.81144761834 -0.029524309810 -1381.82132621555 -0.009878597215 -1381.82339621456 -0.002069999008 -1381.82360215588 -0.000205941317 -1381.82363273602 -0.000030580142 -1381.82368172589 -0.000048989873 -1381.82368191139 -0.000000185496 -1381.82368258289 -0.000000671502 -1381.82368418708 -0.000001604189 -1381.82368445746 -0.000000270379 -1381.82368446830 -0.000000010841 -1381.82368446872 -0.000000000425 -1381.82368446873 -0.000000000004 -1381.82368446875 -0.000000000024 -1381.82368447 19 1.376261134670e+03 -6.628476932087e+03 2.178285493059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197608 IEndB= 197608 NGot= 402653184 MDV= 402531023 LenX= 402531023 LenY= 402472018 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 9.01D+02 2.22D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.19D+02 3.05D+00. 99 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.25D+00 1.65D-01. 99 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.13D-03 2.83D-03. 89 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 3.07D-07 5.39D-05. 23 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.15D-11 5.04D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.39D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 510 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.242 -4.540 282.138 -0.131 0.041 73.704 585.089 -35.142 651.170 -0.362 -0.069 109.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3160.200S 2017-04-14T18:07:52.000+02:00 -100.69825 -18.74233 -14.05122 -14.03092 -14.02287 -14.01988 -14.00763 -14.00513 -13.97555 -10.02858 -10.00519 -9.99650 -9.99227 -9.98379 -9.95212 -9.94298 -9.90653 -9.90350 -9.89602 -9.89553 -9.88556 -9.17703 -7.00233 -6.98932 -6.98914 -0.94794 -0.92699 -0.91301 -0.86804 -0.86024 -0.83941 -0.80403 -0.80166 -0.76272 -0.76165 -0.68726 -0.67519 -0.66795 -0.62972 -0.60577 -0.58689 -0.56307 -0.54951 -0.52833 -0.51609 -0.50905 -0.50457 -0.48355 -0.46774 -0.45674 -0.44781 -0.43512 -0.43098 -0.42617 -0.41120 -0.39686 -0.38741 -0.38690 -0.37859 -0.37221 -0.36413 -0.35268 -0.33044 -0.32428 -0.31253 -0.30585 -0.29556 -0.27682 -0.26964 -0.26631 -0.24669 -0.23537 -0.22397 -0.22160 -0.21776 -0.21639 -0.19458 -0.19235 -0.18363 -0.08922 -0.05347 -0.03153 -0.02817 -0.01934 -0.00441 0.02862 0.04667 0.06253 0.07648 0.08993 0.09715 0.10420 0.11036 0.11344 0.12949 0.13623 0.13964 0.14764 0.15573 0.16161 0.17650 0.17990 0.18961 0.20211 0.21560 0.21776 0.22882 0.23063 0.23823 0.24830 0.24848 0.25996 0.26510 0.27068 0.28558 0.28842 0.29083 0.29766 0.30466 0.32030 0.32274 0.33371 0.33579 0.34658 0.34858 0.34874 0.35343 0.35453 0.36814 0.37047 0.37439 0.38598 0.39054 0.39320 0.39774 0.39884 0.40628 0.41133 0.41680 0.41856 0.43062 0.44041 0.44429 0.45306 0.45336 0.46097 0.47310 0.47435 0.49337 0.49564 0.49939 0.50595 0.50752 0.51348 0.55161 0.55622 0.56687 0.56974 0.58299 0.60118 0.60256 0.61593 0.62722 0.63405 0.64917 0.67170 0.68156 0.68515 0.69409 0.70125 0.71221 0.72019 0.74288 0.74612 0.75851 0.77609 0.79155 0.79507 0.80913 0.82004 0.83094 0.85391 0.86835 0.89842 0.90780 0.91876 0.93550 0.96449 0.97172 0.98851 0.99218 1.00943 1.02190 1.03834 1.04556 1.07415 1.07538 1.10610 1.12570 1.14493 1.16203 1.16580 1.19186 1.20723 1.22092 1.25329 1.28952 1.31423 1.34821 1.41702 1.43586 1.45949 1.47366 1.48431 1.55003 1.57415 1.69374 5.88346 5.91859 5.92289 8.85068 22.28188 22.33402 22.38976 22.42645 22.55789 22.56909 22.57746 22.60241 22.64667 22.68219 22.68717 22.78604 31.44720 31.45034 31.49628 31.50599 31.52308 31.56956 31.58420 41.55645 217.75560 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 31 32 33 Cl O N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.083811 -0.421407 -0.446927 0.168012 -0.154919 -0.072775 -0.626969 -0.676264 -0.612185 0.435588 -0.105725 -0.447032 -0.320693 0.128047 0.271253 0.146585 -0.204975 -0.231029 -0.255541 0.282717 -0.403289 0.292215 0.210128 0.367520 0.223551 0.233531 0.226550 0.388930 0.315129 0.410853 0.299406 0.332714 0.330815 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 19 20 21 Cl O N N N N N N N C C C C C C C C C C C C -0.083811 -0.421407 -0.154713 0.168012 -0.154919 -0.072775 0.077089 0.033995 0.051345 0.435588 -0.105725 -0.236904 0.046827 0.128047 0.271253 0.146585 0.018576 0.002502 -0.028991 0.282717 -0.403289 0.00000 -1.24876594e-01 1.04244466e+00 -3.74744323e-03 3.27242488e+02 -4.54030937e+00 2.82137598e+02 -1.30892458e-01 4.06856573e-02 7.37044209e+01 -3.4538 -0.0029 -0.0022 -0.0013 3.0728 5.0094 25.8799 37.6608 42.1811 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 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|A|A|A|A|A|A|A|A|A 25.8514 37.6604 42.1804 57.9436 72.1729 97.8610 126.2546 133.4150 180.3115 223.6897 229.5681 241.4319 250.5617 275.3928 321.2545 342.6175 347.4007 355.4448 386.7337 388.9152 410.2689 431.7541 471.8872 511.4554 512.6893 526.5458 530.3160 562.7292 565.1365 591.0859 607.2310 615.2571 637.1382 663.7287 688.9938 690.6737 698.4063 710.4082 722.2876 765.6228 778.1874 806.4291 816.6264 845.1244 853.9189 856.9281 926.0228 928.2932 974.3572 977.7787 983.4144 1022.8683 1030.6102 1032.7489 1070.1539 1093.7528 1151.8665 1162.1884 1170.6616 1187.1398 1249.7220 1256.2981 1296.7198 1317.3461 1358.1515 1375.5049 1395.4822 1420.8141 1443.0655 1453.0892 1460.2644 1482.3804 1505.1788 1521.1632 1547.4559 1560.1426 1576.1651 1606.0169 1609.7889 1617.7723 1637.8547 3097.6333 3129.9811 3142.4169 3161.4207 3168.6621 3232.0275 3312.8144 3527.7408 3535.2340 3603.6487 3629.4556 3690.2028 7.7606 7.6291 4.6156 4.3261 4.4093 6.7068 8.2639 8.7939 7.2924 6.6805 5.2440 4.8584 4.8662 4.8919 5.9739 7.5412 4.1095 3.9252 1.5240 5.0104 2.9525 7.5889 2.9607 1.4358 2.2404 5.2976 1.1013 1.4547 3.6471 9.4677 1.2524 6.4232 6.8559 9.5350 8.4921 7.8085 2.1097 8.1775 7.5685 1.6748 3.8637 5.4474 1.2434 1.2886 8.2335 1.1732 1.3834 5.2797 1.3312 2.5172 5.8517 2.3494 2.8638 1.2776 1.7883 1.5587 2.9668 2.2599 1.0539 1.1159 2.9041 4.6055 2.4826 2.9455 2.2492 3.7550 6.0491 6.8118 2.7899 4.5391 4.6681 2.3702 1.7647 2.6140 2.5332 3.0621 2.7051 3.2524 3.5462 2.1177 2.1484 1.0889 1.0864 1.0927 1.0970 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