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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1077,-1.0461,1.4844;-.4232,-1.4162,.2378;-.8187,-1.3309,2.4955;1.2745,-1.7948,1.721;.3972,.3914,1.4417;.7238,.6855,2.2968;-2.6367,.9391,.9701;2.687,-.453,-3.1138;-1.9809,1.6248,.7075;-1.8241,1.7829,-.6828;1.9904,1.7662,-.4872;2.1977,1.1118,-1.1747;-1.1298,1.2886,1.0547;1.4907,1.2721,.1857;2.1505,-.3672,-2.3233;2.4437,-1.0761,-1.6953;.401,3.4711,-1.6546;.3046,4.2748,-1.14;1.076,2.9002,-1.1879;-3.4206,-.5391,1.5108;-3.5179,-1.1565,.7825;-2.7122,-.9154,2.0501;-.6149,-.3383,-2.3808;-.719,-.8784,-1.5861;.3532,-.3212,-2.5168;-1.5839,1.9113,-1.7075;-.831,2.6083,-1.7467;-1.2078,1.0206,-2.051;2.9444,-2.1153,-.4997;2.2879,-2.1641,.2136;3.7507,-1.8229,-.0689; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.2751533939 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.979e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1077,-1.0461,1.4844;-.4232,-1.4162,.2378;-.8187,-1.3309,2.4955;1.2745,-1.7948,1.721;.3972,.3914,1.4417;.7238,.6855,2.2968;-2.6367,.9391,.9701;2.687,-.453,-3.1138;-1.9809,1.6248,.7075;-1.8241,1.7829,-.6828;1.9904,1.7662,-.4872;2.1977,1.1118,-1.1747;-1.1298,1.2886,1.0547;1.4907,1.2721,.1857;2.1505,-.3672,-2.3233;2.4437,-1.0761,-1.6953;.401,3.4711,-1.6546;.3046,4.2748,-1.14;1.076,2.9002,-1.1879;-3.4206,-.5391,1.5108;-3.5179,-1.1565,.7825;-2.7122,-.9154,2.0501;-.6149,-.3383,-2.3808;-.719,-.8784,-1.5861;.3532,-.3212,-2.5168;-1.5839,1.9113,-1.7075;-.831,2.6083,-1.7467;-1.2078,1.0206,-2.051;2.9444,-2.1153,-.4997;2.2879,-2.1641,.2136;3.7507,-1.8229,-.0689; -1010.56138392 1090.27515339 -2100.83653732 -3573.15188644 1472.31534912 -2014.98939824 1004.42801432 2.00610633 60.999946754677 60.999946754677 121.999893509353 -64.262677046192 -5.533764993180 -69.796442039372 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 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 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 -681.7019 -681.5704 -681.4577 -531.5332 -531.0740 -530.9411 -530.7459 -530.7269 -530.6805 -530.6092 -530.5775 -530.2832 -192.0194 -35.5531 -34.3131 -34.1764 -32.1175 -31.2379 -30.8817 -30.8349 -30.7785 -30.5671 -30.4543 -30.1817 -30.0259 -17.4924 -17.4694 -17.3999 -17.0940 -16.8000 -16.7511 -16.5296 -16.4915 -16.4737 -16.2202 -15.8412 -15.1526 -15.0749 -14.0133 -13.8870 -13.5489 -13.0951 -12.9105 -12.8277 -12.7453 -12.5860 -12.4015 -12.3387 -12.1075 -11.8793 -11.7795 -11.4290 -11.1801 -10.9080 -10.6870 -10.6436 -10.5606 -10.5453 -10.3593 -10.2357 -10.1408 2.2145 3.0585 3.4693 3.6920 3.8730 4.6785 5.5669 5.7212 5.9798 6.4874 6.9133 7.5302 7.9652 8.2851 8.5444 8.8326 8.9947 9.1072 9.7369 9.9670 10.1939 11.0302 12.2821 13.3071 14.0855 15.0948 20.0759 20.8367 21.6913 22.3828 23.1251 23.1894 23.2692 23.3073 23.7091 23.9424 24.3144 24.5663 25.3767 25.6194 25.8068 26.1236 26.2087 26.5551 26.6354 26.8836 27.5755 27.6693 28.0953 28.2452 28.6384 28.7741 29.1376 29.5193 30.1072 30.7943 30.9915 31.1885 31.5882 31.8145 32.0050 32.1859 32.2500 32.3309 32.5759 32.7217 33.1662 33.2328 33.3623 33.5422 34.1239 34.1895 34.9130 35.3415 35.5376 35.6180 36.1510 36.6312 37.1638 37.4419 37.8004 38.1923 38.8186 39.7491 40.3303 41.3118 41.9151 42.2246 45.2841 46.1441 46.4139 46.7052 46.7990 47.2943 47.3999 47.5083 47.6202 47.7318 47.8085 47.8537 47.9175 47.9779 48.0834 48.1525 48.1927 48.2873 48.3478 48.5640 48.7095 48.8857 49.0732 49.1036 49.1848 49.3450 49.5281 49.7970 49.9404 50.5470 51.2020 51.2861 51.8396 52.7005 52.8388 53.1851 53.4972 53.9030 54.0800 54.3795 56.1383 56.8239 62.1925 65.8088 66.2700 66.8122 67.4040 67.7483 68.3522 68.4587 69.1492 69.5328 70.0286 71.4253 72.1754 72.9391 73.2698 73.7320 74.1171 74.5470 74.7997 75.3445 75.7162 78.1299 79.6291 84.4104 87.9230 88.9650 89.2924 270.8518 688.2222 688.8761 690.2085 692.1777 693.3351 694.6557 695.5404 695.9026 698.0467 890.6065 891.2784 899.2723 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.719526 -0.407513 -0.393625 -0.398400 -0.752951 0.444913 0.468054 0.437182 -0.911272 0.492657 -0.905863 0.448489 0.468840 0.453231 -0.883828 0.473888 -0.878154 0.433119 0.470318 -0.840322 0.430675 0.463393 -0.889459 0.456522 0.463457 -0.897531 0.489935 0.491699 -0.860912 0.482540 0.431392 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2805 9.4075 9.3936 9.3984 8.7530 0.5551 0.5319 0.5628 8.9113 0.5073 8.9059 0.5515 0.5312 0.5468 8.8838 0.5261 8.8782 0.5669 0.5297 8.8403 0.5693 0.5366 8.8895 0.5435 0.5365 8.8975 0.5101 0.5083 8.8609 0.5175 0.5686 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7195 -0.4075 -0.3936 -0.3984 -0.7530 0.4449 0.4681 0.4372 -0.9113 0.4927 -0.9059 0.4485 0.4688 0.4532 -0.8838 0.4739 -0.8782 0.4331 0.4703 -0.8403 0.4307 0.4634 -0.8895 0.4565 0.4635 -0.8975 0.4899 0.4917 -0.8609 0.4825 0.4314 3.6302 0.9993 1.0196 1.0187 1.8935 0.7788 0.8072 0.7914 1.6614 0.7791 1.6430 0.8172 0.8011 0.8127 1.6864 0.7990 1.6717 0.7946 0.8039 1.7059 0.7962 0.7935 1.6798 0.8024 0.8060 1.6802 0.7882 0.7857 1.6862 0.7828 0.7950 3.6302 0.9993 1.0196 1.0187 1.8935 0.7788 0.8072 0.7914 1.6614 0.7791 1.6430 0.8172 0.8011 0.8127 1.6864 0.7990 1.6717 0.7946 0.8039 1.7059 0.7962 0.7935 1.6798 0.8024 0.8060 1.6802 0.7882 0.7857 1.6862 0.7828 0.7950 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 0.8769 0.9117 0.8868 0.8407 0.7716 0.1277 0.1105 0.6557 0.1516 0.7882 0.2710 0.6660 0.5047 0.7043 0.6975 0.1899 0.1114 0.6255 0.1237 0.1695 0.7918 0.6111 0.2324 0.7954 0.7189 0.7222 0.6808 0.2287 0.5535 0.5548 0.6815 0.7956 0 1 0 2 0 3 0 4 4 5 4 12 4 13 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 14 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013321811 -1010.462788308104 1.92797 -0.61689 1.31109 13.35826 -12.78297 0.57529 -14.44530 13.82046 -0.62484 1.56216 3.97069 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1077,-1.0458,1.4841;-.4224,-1.4152,.2368;-.8191,-1.3307,2.4947;1.2745,-1.7947,1.72;.3971,.3918,1.4426;.7231,.6855,2.2981;-2.6364,.9378,.9691;2.6895,-.4533,-3.1118;-1.9808,1.6243,.7079;-1.8243,1.7852,-.6824;1.9897,1.7677,-.4857;2.1963,1.114,-1.1741;-1.1296,1.288,1.0547;1.4898,1.2733,.1869;2.1525,-.3653,-2.322;2.4383,-1.078,-1.6947;.4,3.4714,-1.655;.3039,4.2745,-1.1394;1.0772,2.9007,-1.1913;-3.4207,-.5392,1.5125;-3.5157,-1.1558,.7831;-2.7109,-.9143,2.0508;-.613,-.338,-2.3807;-.7151,-.878,-1.5857;.3551,-.3196,-2.5177;-1.5844,1.9107,-1.7074;-.8302,2.6061,-1.7495;-1.2111,1.0183,-2.0498;2.9437,-2.1174,-.5013;2.2867,-2.1664,.2114;3.7487,-1.8244,-.0694; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.3113360543 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.978e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1077,-1.0458,1.4841;-.4224,-1.4152,.2368;-.8191,-1.3307,2.4947;1.2745,-1.7947,1.72;.3971,.3918,1.4426;.7231,.6855,2.2981;-2.6364,.9378,.9691;2.6895,-.4533,-3.1118;-1.9808,1.6243,.7079;-1.8243,1.7852,-.6824;1.9897,1.7677,-.4857;2.1963,1.114,-1.1741;-1.1296,1.288,1.0547;1.4898,1.2733,.1869;2.1525,-.3653,-2.322;2.4383,-1.078,-1.6947;.4,3.4714,-1.655;.3039,4.2745,-1.1394;1.0772,2.9007,-1.1913;-3.4207,-.5392,1.5125;-3.5157,-1.1558,.7831;-2.7109,-.9143,2.0508;-.613,-.338,-2.3807;-.7151,-.878,-1.5857;.3551,-.3196,-2.5177;-1.5844,1.9107,-1.7074;-.8302,2.6061,-1.7495;-1.2111,1.0183,-2.0498;2.9437,-2.1174,-.5013;2.2867,-2.1664,.2114;3.7487,-1.8244,-.0694; -1010.56142894 1090.31133605 -2100.87276500 -3573.21679566 1472.34403066 -2014.98925492 1004.42782598 2.00610656 60.999947944790 60.999947944790 121.999895889580 -64.262626884082 -5.533779134601 -69.796406018683 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 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 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 -681.7091 -681.5683 -681.4658 -531.5342 -531.0742 -530.9514 -530.7457 -530.7307 -530.6800 -530.6086 -530.5801 -530.2817 -192.0242 -35.5577 -34.3171 -34.1821 -32.1173 -31.2408 -30.8818 -30.8357 -30.7820 -30.5679 -30.4555 -30.1814 -30.0257 -17.4948 -17.4737 -17.4025 -17.0973 -16.8029 -16.7519 -16.5306 -16.4909 -16.4736 -16.2200 -15.8435 -15.1569 -15.0791 -14.0147 -13.8895 -13.5511 -13.0988 -12.9122 -12.8306 -12.7492 -12.5861 -12.4061 -12.3427 -12.1090 -11.8818 -11.7827 -11.4336 -11.1819 -10.9116 -10.6887 -10.6440 -10.5597 -10.5465 -10.3603 -10.2371 -10.1384 2.2130 3.0583 3.4692 3.6922 3.8736 4.6773 5.5670 5.7212 5.9781 6.4864 6.9103 7.5300 7.9651 8.2834 8.5452 8.8302 8.9928 9.1055 9.7344 9.9654 10.1930 11.0277 12.2782 13.3009 14.0852 15.0899 20.0795 20.8357 21.6933 22.3791 23.1172 23.1857 23.2592 23.3024 23.7090 23.9405 24.3096 24.5647 25.3750 25.6158 25.8041 26.1180 26.2114 26.5546 26.6355 26.8860 27.5685 27.6674 28.0974 28.2428 28.6405 28.7694 29.1334 29.5220 30.1080 30.7954 30.9907 31.1850 31.5901 31.8154 32.0016 32.1865 32.2524 32.3309 32.5711 32.7227 33.1591 33.2308 33.3636 33.5416 34.1237 34.1914 34.9171 35.3429 35.5367 35.6142 36.1471 36.6269 37.1603 37.4437 37.7985 38.1860 38.8111 39.7471 40.3256 41.3154 41.9118 42.2176 45.2839 46.1343 46.4136 46.7025 46.7994 47.2885 47.3945 47.5068 47.6153 47.7294 47.8046 47.8526 47.9162 47.9759 48.0869 48.1525 48.1937 48.2886 48.3475 48.5624 48.7041 48.8847 49.0697 49.0952 49.1819 49.3416 49.5266 49.7996 49.9372 50.5472 51.2009 51.2860 51.8370 52.6990 52.8416 53.1823 53.4963 53.9076 54.0822 54.3793 56.1430 56.8188 62.1857 65.8085 66.2710 66.8034 67.4006 67.7417 68.3500 68.4585 69.1324 69.5228 70.0301 71.4224 72.1739 72.9427 73.2801 73.7394 74.1140 74.5486 74.8069 75.3136 75.7131 78.1300 79.6327 84.4059 87.9161 88.9652 89.2848 270.8477 688.2166 688.8811 690.2081 692.1781 693.3321 694.6521 695.5375 695.8973 698.0416 890.6010 891.2755 899.2690 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.719584 -0.407642 -0.393484 -0.398359 -0.752971 0.444997 0.467869 0.437284 -0.911329 0.492782 -0.905937 0.448565 0.468885 0.453253 -0.883889 0.473933 -0.878387 0.433237 0.470380 -0.840173 0.430576 0.463387 -0.889596 0.456536 0.463297 -0.897682 0.490097 0.491763 -0.860981 0.482442 0.431564 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2804 9.4076 9.3935 9.3984 8.7530 0.5550 0.5321 0.5627 8.9113 0.5072 8.9059 0.5514 0.5311 0.5467 8.8839 0.5261 8.8784 0.5668 0.5296 8.8402 0.5694 0.5366 8.8896 0.5435 0.5367 8.8977 0.5099 0.5082 8.8610 0.5176 0.5684 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7196 -0.4076 -0.3935 -0.3984 -0.7530 0.4450 0.4679 0.4373 -0.9113 0.4928 -0.9059 0.4486 0.4689 0.4533 -0.8839 0.4739 -0.8784 0.4332 0.4704 -0.8402 0.4306 0.4634 -0.8896 0.4565 0.4633 -0.8977 0.4901 0.4918 -0.8610 0.4824 0.4316 3.6301 0.9991 1.0199 1.0187 1.8935 0.7787 0.8074 0.7913 1.6613 0.7790 1.6430 0.8170 0.8010 0.8127 1.6864 0.7989 1.6714 0.7946 0.8038 1.7062 0.7962 0.7936 1.6796 0.8025 0.8062 1.6802 0.7881 0.7857 1.6862 0.7829 0.7949 3.6301 0.9991 1.0199 1.0187 1.8935 0.7787 0.8074 0.7913 1.6613 0.7790 1.6430 0.8170 0.8010 0.8127 1.6864 0.7989 1.6714 0.7946 0.8038 1.7062 0.7962 0.7936 1.6796 0.8025 0.8062 1.6802 0.7881 0.7857 1.6862 0.7829 0.7949 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 0.8764 0.9117 0.8870 0.8407 0.7716 0.1277 0.1105 0.6556 0.1518 0.7881 0.2710 0.6659 0.5046 0.7043 0.6975 0.1899 0.1113 0.6255 0.1239 0.1694 0.7917 0.6111 0.2321 0.7955 0.7188 0.7220 0.6808 0.2286 0.5535 0.5548 0.6818 0.7955 0 1 0 2 0 3 0 4 4 5 4 12 4 13 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 14 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013323928 -1010.462800608846 1.92537 -0.61519 1.31019 13.35178 -12.78064 0.57114 -14.44340 13.81601 -0.62738 1.56090 3.96749 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1076,-1.0454,1.484;-.4221,-1.4144,.2362;-.8196,-1.3305,2.4941;1.2743,-1.7946,1.7195;.397,.3923,1.443;.7225,.6858,2.2988;-2.6365,.9384,.9705;2.69,-.4512,-3.1114;-1.9809,1.6243,.7078;-1.8244,1.7826,-.6827;1.9894,1.7682,-.4856;2.1965,1.1139,-1.1732;-1.1295,1.2885,1.055;1.49,1.2744,.1878;2.1525,-.3655,-2.3217;2.441,-1.0773,-1.6946;.3996,3.4711,-1.6563;.3031,4.2754,-1.1425;1.0752,2.901,-1.1896;-3.4202,-.5392,1.5129;-3.5139,-1.156,.7835;-2.7104,-.9137,2.0517;-.6123,-.3383,-2.3807;-.7132,-.8776,-1.5849;.3556,-.3198,-2.5187;-1.5844,1.9099,-1.7075;-.8317,2.6069,-1.7482;-1.2085,1.0187,-2.0503;2.9419,-2.1198,-.5022;2.2849,-2.1684,.2103;3.7466,-1.8265,-.07; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.3633093397 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.979e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1076,-1.0454,1.484;-.4221,-1.4144,.2362;-.8196,-1.3305,2.4941;1.2743,-1.7946,1.7195;.397,.3923,1.443;.7225,.6858,2.2988;-2.6365,.9384,.9705;2.69,-.4512,-3.1114;-1.9809,1.6243,.7078;-1.8244,1.7826,-.6827;1.9894,1.7682,-.4856;2.1965,1.1139,-1.1732;-1.1295,1.2885,1.055;1.49,1.2744,.1878;2.1525,-.3655,-2.3217;2.441,-1.0773,-1.6946;.3996,3.4711,-1.6563;.3031,4.2754,-1.1425;1.0752,2.901,-1.1896;-3.4202,-.5392,1.5129;-3.5139,-1.156,.7835;-2.7104,-.9137,2.0517;-.6123,-.3383,-2.3807;-.7132,-.8776,-1.5849;.3556,-.3198,-2.5187;-1.5844,1.9099,-1.7075;-.8317,2.6069,-1.7482;-1.2085,1.0187,-2.0503;2.9419,-2.1198,-.5022;2.2849,-2.1684,.2103;3.7466,-1.8265,-.07; -1010.56145594 1090.36330934 -2100.92476528 -3573.31953797 1472.39477269 -2014.98993713 1004.42848120 2.00610593 60.999947412758 60.999947412758 121.999894825516 -64.262669005016 -5.533799401740 -69.796468406756 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 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 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 -681.7089 -681.5702 -681.4678 -531.5330 -531.0735 -530.9506 -530.7465 -530.7276 -530.6798 -530.6087 -530.5810 -530.2827 -192.0257 -35.5589 -34.3175 -34.1847 -32.1170 -31.2414 -30.8818 -30.8353 -30.7826 -30.5669 -30.4549 -30.1816 -30.0265 -17.4937 -17.4735 -17.4020 -17.0963 -16.8035 -16.7518 -16.5290 -16.4898 -16.4726 -16.2212 -15.8438 -15.1585 -15.0797 -14.0142 -13.8883 -13.5518 -13.1004 -12.9124 -12.8312 -12.7495 -12.5863 -12.4058 -12.3429 -12.1101 -11.8818 -11.7834 -11.4350 -11.1830 -10.9097 -10.6903 -10.6443 -10.5595 -10.5451 -10.3592 -10.2376 -10.1403 2.2138 3.0589 3.4694 3.6925 3.8732 4.6810 5.5665 5.7212 5.9787 6.4876 6.9124 7.5291 7.9643 8.2844 8.5446 8.8304 8.9940 9.1059 9.7343 9.9662 10.1934 11.0255 12.2775 13.2982 14.0841 15.0874 20.0777 20.8366 21.6895 22.3770 23.1176 23.1849 23.2635 23.3037 23.7072 23.9426 24.3084 24.5649 25.3750 25.6172 25.8058 26.1187 26.2141 26.5544 26.6357 26.8866 27.5734 27.6691 28.1001 28.2421 28.6375 28.7712 29.1359 29.5220 30.1067 30.7967 30.9928 31.1816 31.5898 31.8175 32.0043 32.1856 32.2495 32.3326 32.5720 32.7239 33.1586 33.2314 33.3612 33.5419 34.1232 34.1909 34.9204 35.3404 35.5343 35.6164 36.1493 36.6261 37.1583 37.4433 37.7986 38.1918 38.8160 39.7488 40.3296 41.3147 41.9154 42.2284 45.2817 46.1315 46.4152 46.7039 46.7997 47.2898 47.3968 47.5066 47.6165 47.7285 47.8053 47.8530 47.9166 47.9763 48.0841 48.1535 48.1931 48.2888 48.3485 48.5632 48.7063 48.8844 49.0708 49.0937 49.1824 49.3420 49.5264 49.7983 49.9395 50.5398 51.1991 51.2842 51.8384 52.6990 52.8449 53.1830 53.4956 53.9048 54.0799 54.3755 56.1398 56.8167 62.1848 65.8086 66.2699 66.7997 67.3998 67.7418 68.3561 68.4570 69.1425 69.5306 70.0318 71.4221 72.1738 72.9416 73.2761 73.7362 74.1190 74.5494 74.8036 75.3356 75.7115 78.1337 79.6267 84.4048 87.9119 88.9671 89.2823 270.8475 688.2172 688.8826 690.2104 692.1829 693.3335 694.6533 695.5387 695.9018 698.0447 890.5997 891.2736 899.2662 -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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.719613 -0.407677 -0.393405 -0.398361 -0.752944 0.444978 0.467913 0.437231 -0.911319 0.492710 -0.905885 0.448524 0.468835 0.453250 -0.883902 0.473859 -0.878232 0.433170 0.470307 -0.840233 0.430611 0.463377 -0.889628 0.456573 0.463346 -0.897589 0.489983 0.491725 -0.860754 0.482452 0.431474 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2804 9.4077 9.3934 9.3984 8.7529 0.5550 0.5321 0.5628 8.9113 0.5073 8.9059 0.5515 0.5312 0.5467 8.8839 0.5261 8.8782 0.5668 0.5297 8.8402 0.5694 0.5366 8.8896 0.5434 0.5367 8.8976 0.5100 0.5083 8.8608 0.5175 0.5685 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7196 -0.4077 -0.3934 -0.3984 -0.7529 0.4450 0.4679 0.4372 -0.9113 0.4927 -0.9059 0.4485 0.4688 0.4533 -0.8839 0.4739 -0.8782 0.4332 0.4703 -0.8402 0.4306 0.4634 -0.8896 0.4566 0.4633 -0.8976 0.4900 0.4917 -0.8608 0.4825 0.4315 3.6300 0.9991 1.0200 1.0187 1.8935 0.7788 0.8074 0.7913 1.6613 0.7790 1.6430 0.8171 0.8011 0.8127 1.6863 0.7990 1.6716 0.7946 0.8039 1.7061 0.7962 0.7936 1.6797 0.8025 0.8061 1.6802 0.7882 0.7857 1.6866 0.7829 0.7950 3.6300 0.9991 1.0200 1.0187 1.8935 0.7788 0.8074 0.7913 1.6613 0.7790 1.6430 0.8171 0.8011 0.8127 1.6863 0.7990 1.6716 0.7946 0.8039 1.7061 0.7962 0.7936 1.6797 0.8025 0.8061 1.6802 0.7882 0.7857 1.6866 0.7829 0.7950 -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 0.8761 0.9117 0.8871 0.8408 0.7716 0.1277 0.1104 0.6556 0.1518 0.7881 0.2710 0.6660 0.5047 0.7043 0.6975 0.1899 0.1114 0.6254 0.1238 0.1696 0.7918 0.6112 0.2323 0.7955 0.7187 0.7218 0.6809 0.2288 0.5536 0.5547 0.6819 0.7956 0 1 0 2 0 3 0 4 4 5 4 12 4 13 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 14 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013324825 -1010.462804247163 1.92922 -0.61562 1.31361 13.35290 -12.77762 0.57527 -14.43625 13.81377 -0.62248 1.56332 3.97365 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1076,-1.0454,1.484;-.4221,-1.4144,.2362;-.8196,-1.3305,2.4941;1.2743,-1.7946,1.7195;.397,.3923,1.443;.7225,.6858,2.2988;-2.6365,.9384,.9705;2.69,-.4512,-3.1114;-1.9809,1.6243,.7078;-1.8244,1.7826,-.6827;1.9894,1.7682,-.4856;2.1965,1.1139,-1.1732;-1.1295,1.2885,1.055;1.49,1.2744,.1878;2.1525,-.3655,-2.3217;2.441,-1.0773,-1.6946;.3996,3.4711,-1.6563;.3031,4.2754,-1.1425;1.0752,2.901,-1.1896;-3.4202,-.5392,1.5129;-3.5139,-1.156,.7835;-2.7104,-.9137,2.0517;-.6123,-.3383,-2.3807;-.7132,-.8776,-1.5849;.3556,-.3198,-2.5187;-1.5844,1.9099,-1.7075;-.8317,2.6069,-1.7482;-1.2085,1.0187,-2.0503;2.9419,-2.1198,-.5022;2.2849,-2.1684,.2103;3.7466,-1.8265,-.07; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.3633093397 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.979e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1076,-1.0454,1.484;-.4221,-1.4144,.2362;-.8196,-1.3305,2.4941;1.2743,-1.7946,1.7195;.397,.3923,1.443;.7225,.6858,2.2988;-2.6365,.9384,.9705;2.69,-.4512,-3.1114;-1.9809,1.6243,.7078;-1.8244,1.7826,-.6827;1.9894,1.7682,-.4856;2.1965,1.1139,-1.1732;-1.1295,1.2885,1.055;1.49,1.2744,.1878;2.1525,-.3655,-2.3217;2.441,-1.0773,-1.6946;.3996,3.4711,-1.6563;.3031,4.2754,-1.1425;1.0752,2.901,-1.1896;-3.4202,-.5392,1.5129;-3.5139,-1.156,.7835;-2.7104,-.9137,2.0517;-.6123,-.3383,-2.3807;-.7132,-.8776,-1.5849;.3556,-.3198,-2.5187;-1.5844,1.9099,-1.7075;-.8317,2.6069,-1.7482;-1.2085,1.0187,-2.0503;2.9419,-2.1198,-.5022;2.2849,-2.1684,.2103;3.7466,-1.8265,-.07; -1010.56145150 1090.36330934 -2100.92476084 -3573.31920304 1472.39444220 -2014.98965942 1004.42820792 2.00610620 60.999947412892 60.999947412892 121.999894825784 -64.262660856502 -5.533799056793 -69.796459913295 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 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 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 -681.7085 -681.5707 -681.4681 -531.5333 -531.0733 -530.9492 -530.7449 -530.7266 -530.6803 -530.6086 -530.5809 -530.2829 -192.0256 -35.5588 -34.3173 -34.1848 -32.1170 -31.2411 -30.8817 -30.8349 -30.7824 -30.5667 -30.4548 -30.1815 -30.0265 -17.4937 -17.4735 -17.4020 -17.0961 -16.8032 -16.7515 -16.5288 -16.4898 -16.4725 -16.2212 -15.8438 -15.1585 -15.0796 -14.0140 -13.8882 -13.5518 -13.1003 -12.9123 -12.8310 -12.7494 -12.5863 -12.4058 -12.3428 -12.1099 -11.8818 -11.7832 -11.4351 -11.1831 -10.9096 -10.6898 -10.6438 -10.5594 -10.5448 -10.3594 -10.2377 -10.1403 2.2139 3.0589 3.4694 3.6925 3.8732 4.6812 5.5666 5.7213 5.9788 6.4876 6.9125 7.5292 7.9643 8.2845 8.5447 8.8306 8.9941 9.1060 9.7344 9.9663 10.1934 11.0256 12.2775 13.2983 14.0841 15.0875 20.0778 20.8366 21.6895 22.3771 23.1177 23.1850 23.2636 23.3037 23.7073 23.9427 24.3086 24.5649 25.3750 25.6174 25.8059 26.1188 26.2142 26.5544 26.6358 26.8867 27.5736 27.6692 28.1002 28.2422 28.6375 28.7713 29.1360 29.5220 30.1068 30.7969 30.9928 31.1817 31.5899 31.8178 32.0045 32.1856 32.2496 32.3327 32.5721 32.7240 33.1587 33.2314 33.3614 33.5420 34.1233 34.1910 34.9205 35.3405 35.5343 35.6164 36.1495 36.6261 37.1583 37.4434 37.7986 38.1919 38.8160 39.7489 40.3297 41.3147 41.9154 42.2286 45.2817 46.1316 46.4153 46.7038 46.7996 47.2901 47.3970 47.5066 47.6166 47.7286 47.8055 47.8532 47.9168 47.9765 48.0844 48.1537 48.1932 48.2890 48.3485 48.5632 48.7064 48.8846 49.0709 49.0938 49.1824 49.3420 49.5264 49.7983 49.9397 50.5400 51.1992 51.2844 51.8385 52.6992 52.8450 53.1831 53.4957 53.9048 54.0800 54.3756 56.1399 56.8167 62.1848 65.8087 66.2699 66.8000 67.3999 67.7419 68.3564 68.4570 69.1427 69.5308 70.0318 71.4222 72.1738 72.9417 73.2762 73.7364 74.1194 74.5494 74.8036 75.3358 75.7118 78.1338 79.6267 84.4049 87.9120 88.9672 89.2823 270.8476 688.2178 688.8825 690.2108 692.1833 693.3340 694.6537 695.5390 695.9021 698.0447 890.5999 891.2732 899.2662 -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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.719620 -0.407673 -0.393409 -0.398368 -0.752944 0.444976 0.467914 0.437229 -0.911317 0.492710 -0.905890 0.448526 0.468834 0.453250 -0.883901 0.473856 -0.878209 0.433160 0.470300 -0.840241 0.430615 0.463380 -0.889618 0.456570 0.463342 -0.897596 0.489980 0.491725 -0.860735 0.482448 0.431464 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2804 9.4077 9.3934 9.3984 8.7529 0.5550 0.5321 0.5628 8.9113 0.5073 8.9059 0.5515 0.5312 0.5467 8.8839 0.5261 8.8782 0.5668 0.5297 8.8402 0.5694 0.5366 8.8896 0.5434 0.5367 8.8976 0.5100 0.5083 8.8607 0.5176 0.5685 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7196 -0.4077 -0.3934 -0.3984 -0.7529 0.4450 0.4679 0.4372 -0.9113 0.4927 -0.9059 0.4485 0.4688 0.4533 -0.8839 0.4739 -0.8782 0.4332 0.4703 -0.8402 0.4306 0.4634 -0.8896 0.4566 0.4633 -0.8976 0.4900 0.4917 -0.8607 0.4824 0.4315 3.6300 0.9991 1.0200 1.0187 1.8935 0.7788 0.8074 0.7913 1.6613 0.7790 1.6430 0.8171 0.8011 0.8127 1.6863 0.7990 1.6716 0.7946 0.8039 1.7061 0.7962 0.7936 1.6797 0.8025 0.8061 1.6802 0.7882 0.7857 1.6866 0.7829 0.7950 3.6300 0.9991 1.0200 1.0187 1.8935 0.7788 0.8074 0.7913 1.6613 0.7790 1.6430 0.8171 0.8011 0.8127 1.6863 0.7990 1.6716 0.7946 0.8039 1.7061 0.7962 0.7936 1.6797 0.8025 0.8061 1.6802 0.7882 0.7857 1.6866 0.7829 0.7950 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 0.8761 0.9117 0.8871 0.8408 0.7716 0.1277 0.1104 0.6556 0.1518 0.7881 0.2710 0.6660 0.5047 0.7043 0.6975 0.1899 0.1114 0.6254 0.1238 0.1696 0.7918 0.6112 0.2323 0.7955 0.7187 0.7218 0.6809 0.2288 0.5536 0.5547 0.6819 0.7956 0 1 0 2 0 3 0 4 4 5 4 12 4 13 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 14 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013324825 -1010.462799807822 1.92922 -0.61566 1.31356 13.35290 -12.77770 0.57519 -14.43625 13.81367 -0.62258 1.56330 3.97359