Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 C C N C C C F F N C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 1 1 1 3 3 2 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 174.10650639999994 AuxInfo=1/0/N:1,5,11,13,2,4,10,12,6,7,8,3,9/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)/rA:33nCCNCCCFFNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;s6;s9;s10;s9;s12;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:-1.534,-.3674,-2.3002;-1.0815,-1.01,-1.0003;-1.2277,-.1084,.1322;-2.6042,.129,.5616;-3.0317,1.5795,.4092;-.2472,-.1994,1.1313;-.2936,-1.4055,1.7996;-.5622,.7136,2.1149;1.0586,-.0286,.648;1.318,1.1941,-.0962;2.2986,.9693,-1.2346;2.1523,-.4786,1.5052;2.7165,-1.8268,1.0893;-.9474,.5248,-2.5216;-2.5845,-.0746,-2.2711;-1.4156,-1.0652,-3.1298;-.0335,-1.2916,-1.0859;-1.6399,-1.9408,-.8334;-3.255,-.5032,-.0469;-2.766,-.204,1.5896;-2.92,1.9139,-.6227;-4.0783,1.7044,.6911;-2.4359,2.2365,1.0399;1.6963,1.9844,.5657;.3754,1.5568,-.5028;1.9179,.2242,-1.9335;2.4632,1.8971,-1.7831;3.2717,.627,-.8796;2.9444,.2725,1.4564;1.8523,-.5062,2.5554;3.0722,-1.8008,.059;1.9648,-2.6102,1.1654;3.5561,-2.1059,1.7278; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 857 RIJ-ON(X) (HFX calculated with O(N)) on functions 857 RIJ-COSX (HFX calculated with COS-X)) on IntName C9F2H20N2_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 235 ENuc 977.0105899106 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.858e-03 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.015 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 857 RIJ-ON(X) (HFX calculated with O(N)) on functions 857 RIJ-COSX (HFX calculated with COS-X)) on IntName C9F2H20N2_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 235 ENuc 976.9961749904 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.856e-03 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.023 sec 6 6 7 6 6 6 9 9 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 174.10650639999994 AuxInfo=1/0/N:1,5,11,13,2,4,10,12,6,7,8,3,9/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)/rA:33nCCNCCCFFNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;s6;s9;s10;s9;s12;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:-1.534,-.3674,-2.3002;-1.0815,-1.01,-1.0003;-1.2277,-.1084,.1322;-2.6042,.129,.5616;-3.0317,1.5795,.4092;-.2472,-.1994,1.1313;-.2936,-1.4055,1.7996;-.5622,.7136,2.1149;1.0586,-.0286,.648;1.318,1.1941,-.0962;2.2986,.9693,-1.2346;2.1523,-.4786,1.5052;2.7165,-1.8268,1.0893;-.9474,.5248,-2.5216;-2.5845,-.0746,-2.2711;-1.4156,-1.0652,-3.1298;-.0335,-1.2916,-1.0859;-1.6399,-1.9408,-.8334;-3.255,-.5032,-.0469;-2.766,-.204,1.5896;-2.92,1.9139,-.6226;-4.0783,1.7044,.6911;-2.4359,2.2365,1.0399;1.6963,1.9844,.5657;.3754,1.5568,-.5028;1.9179,.2242,-1.9335;2.4632,1.8971,-1.7831;3.2717,.627,-.8796;2.9444,.2725,1.4564;1.8523,-.5062,2.5554;3.0722,-1.8008,.059;1.9648,-2.6102,1.1654;3.5561,-2.1059,1.7278; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -662.814379901051 0 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 C C N C C C F F N C C C C H H H H H H H H H H H H H H H H H H H H -0.368198 -0.151989 -0.176676 -0.145577 -0.369247 0.296614 -0.193740 -0.192755 -0.176355 -0.152309 -0.368291 -0.145670 -0.369241 0.127258 0.124312 0.128781 0.136127 0.109617 0.120205 0.129204 0.124064 0.124158 0.133184 0.109520 0.136281 0.127271 0.128675 0.124210 0.120056 0.129141 0.124026 0.133258 0.124090 0 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 C C N C C C F F N C C C C H H H H H H H H H H H H H H H H H H H H 6.6469 6.3055 7.5197 6.2965 6.6298 4.9325 9.3529 9.3521 7.5183 6.3063 6.6464 6.2961 6.6296 0.7803 0.7842 0.7818 0.7517 0.7876 0.7872 0.7602 0.7877 0.7940 0.7686 0.7879 0.7513 0.7803 0.7820 0.7844 0.7874 0.7605 0.7877 0.7685 0.7941 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 9.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6469 -0.3055 -0.5197 -0.2965 -0.6298 1.0675 -0.3529 -0.3521 -0.5183 -0.3063 -0.6464 -0.2961 -0.6296 0.2197 0.2158 0.2182 0.2483 0.2124 0.2128 0.2398 0.2123 0.2060 0.2314 0.2121 0.2487 0.2197 0.2180 0.2156 0.2126 0.2395 0.2123 0.2315 0.2059 3.7301 3.7289 2.9486 3.7397 3.7266 3.9247 1.0499 1.0509 2.9490 3.7286 3.7301 3.7400 3.7266 0.9140 0.9138 0.9123 0.9128 0.9019 0.9099 0.9057 0.9159 0.9157 0.9145 0.9021 0.9128 0.9141 0.9123 0.9139 0.9099 0.9060 0.9160 0.9146 0.9157 3.7301 3.7289 2.9486 3.7397 3.7266 3.9247 1.0499 1.0509 2.9490 3.7286 3.7301 3.7400 3.7266 0.9140 0.9138 0.9123 0.9128 0.9019 0.9099 0.9057 0.9159 0.9157 0.9145 0.9021 0.9128 0.9141 0.9123 0.9139 0.9099 0.9060 0.9160 0.9146 0.9157 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9856 0.9244 0.9241 0.9242 0.9462 0.8967 0.9069 0.9182 1.0302 0.9833 0.9168 0.9073 0.9287 0.9240 0.9223 0.9186 0.9197 1.0310 0.9468 0.9180 0.9857 0.9068 0.8963 0.9243 0.9242 0.9244 0.9835 0.9170 0.9074 0.9288 0.9222 0.9240 0 1 0 13 0 14 0 15 1 2 1 16 1 17 2 3 2 5 3 4 3 18 3 19 4 20 4 21 4 22 5 6 5 7 5 8 8 9 8 11 9 10 9 23 9 24 10 25 10 26 10 27 11 12 11 28 11 29 12 30 12 31 12 32 0.0000000 0 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 C C N C C C F F N C C C C H H H H H H H H H H H H H H H H H H H H -0.646903 -0.305483 -0.519701 -0.296473 -0.629759 1.067456 -0.352867 -0.352138 -0.518287 -0.306255 -0.646436 -0.296141 -0.629624 0.219698 0.215838 0.218183 0.248347 0.212361 0.212798 0.239820 0.212336 0.206010 0.231427 0.212087 0.248713 0.219654 0.218000 0.215613 0.212590 0.239470 0.212273 0.231527 0.205864 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.5810 -682.5702 -398.3319 -398.3275 -289.5997 -284.7467 -284.7389 -284.7363 -284.7306 -283.7353 -283.7292 -283.5098 -283.5018 -37.1341 -35.2241 -28.8305 -27.6480 -23.2262 -23.1732 -23.0970 -22.0553 -20.0853 -19.3393 -19.2540 -18.4157 -17.6714 -16.6370 -16.3789 -16.1148 -14.6241 -14.4872 -13.9963 -13.8188 -13.6107 -13.0607 -13.0216 -12.9706 -12.9500 -12.2871 -12.2398 -11.9773 -11.8954 -11.8414 -11.6182 -11.4722 -11.2576 -11.1308 -10.7774 -10.6265 -10.4927 -10.4793 -7.8077 -7.4488 3.1378 4.0322 4.2473 4.4141 4.5584 4.6563 4.7327 4.9350 5.3858 5.4802 5.5653 5.6188 5.6685 5.9549 5.9865 6.0196 6.2221 6.3173 6.6590 6.6640 6.9348 7.0070 7.2674 7.2875 7.7213 7.7942 8.1131 8.1922 8.6640 9.0931 10.6747 10.9821 12.2790 12.7648 13.7304 13.7445 14.1567 14.1861 14.5020 14.9365 14.9584 15.5414 15.9029 16.0016 16.2096 16.2869 16.5785 17.1630 17.6216 17.8395 18.1182 18.6712 19.1710 19.7533 19.8815 20.4249 21.6833 22.4332 24.0625 24.4101 25.6052 25.8054 26.0571 26.5601 27.1445 27.1932 27.2883 27.3804 27.7125 27.7695 27.8528 27.9292 28.3738 28.4680 28.4711 29.0097 29.1467 29.2926 29.3984 29.5966 30.0423 30.3308 30.5182 30.6770 31.2080 31.4890 32.0053 32.3103 32.6484 32.8512 33.8937 34.2072 34.3587 35.4181 35.7179 36.3897 36.6098 37.3124 37.9080 38.9083 39.2390 39.7189 40.6524 41.3888 41.5544 42.3770 43.1814 44.1395 45.4809 46.2174 46.6006 46.8919 47.7047 48.2718 48.9958 49.4233 49.6027 50.4884 51.2634 52.7937 53.3633 53.7510 54.4217 54.8805 55.0871 55.3250 55.8395 56.1204 56.6985 56.9010 57.1380 57.5657 58.1082 58.2962 59.6350 59.6971 60.1215 60.7901 61.2771 61.8614 63.0500 63.7005 64.2769 64.9332 65.3331 65.8095 65.8575 66.1528 66.2697 66.4990 66.7897 66.8151 67.9431 69.5302 70.1221 70.5829 72.1340 72.7177 73.7020 75.0138 75.1458 76.0695 77.2365 78.0003 81.1373 82.7597 84.7121 85.9779 88.0254 371.3322 372.1171 372.8499 372.9173 378.9196 380.0884 382.1778 382.4956 384.6100 528.3535 528.9419 895.9961 901.8340 174.10650639999994 AuxInfo=1/0/N:1,5,11,13,2,4,10,12,6,7,8,3,9/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)/rA:33nCCNCCCFFNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;s6;s9;s10;s9;s12;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:-1.5333,-.3672,-2.3001;-1.0811,-1.0102,-1.0002;-1.2276,-.1089,.1326;-2.6044,.1289,.5615;-3.0318,1.5795,.409;-.2472,-.1993,1.1315;-.2933,-1.4055,1.8;-.5628,.7137,2.1151;1.0584,-.0281,.6488;1.3178,1.1945,-.0959;2.2975,.969,-1.2351;2.1526,-.4785,1.5054;2.7166,-1.8268,1.0893;-.9462,.5248,-2.5214;-2.5837,-.0738,-2.2705;-1.4154,-1.0651,-3.1297;-.0331,-1.292,-1.0855;-1.6399,-1.9408,-.8338;-3.2547,-.5028,-.0481;-2.7668,-.2044,1.5891;-2.9192,1.914,-.6227;-4.0786,1.7042,.6902;-2.4363,2.2362,1.0405;1.6974,1.9844,.5656;.3751,1.5577,-.5016;1.9156,.2244,-1.9339;2.4628,1.8969,-1.7833;3.2704,.6254,-.8803;2.9448,.2724,1.4555;1.8533,-.5059,2.5557;3.0722,-1.8005,.0589;1.9647,-2.6101,1.1655;3.5562,-2.106,1.7277; -662.86791740 977.01058991 -1639.87850731 -2847.07441614 1207.19590883 -1320.90152752 658.03361013 2.00734660 53.000714467793 53.000714467793 106.001428935586 -48.653802051202 -4.648104474091 -53.301906525293 -0.019728462 0 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 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